# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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# Audit and citation data items may have been added by the CCDC. 
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data_mjl18033_0m
_database_code_depnum_ccdc_archive 'CCDC 1820482'
_audit_update_record             
;
2018-01-30 deposited with the CCDC.
2018-04-23 downloaded from the CCDC.
;
_audit_creation_date             2018-01-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '10(F6 P), 4(C39 H38 N6 O2), F5 P, C2 H3 N'
_chemical_formula_sum            'C158 H155 F65 N25 O8 P11'
_chemical_formula_weight         4107.73
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0150 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0600 0.0410 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0410 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2600 0.3350 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   18.275(3)
_cell_length_b                   22.178(4)
_cell_length_c                   26.090(4)
_cell_angle_alpha                100.067(10)
_cell_angle_beta                 91.197(10)
_cell_angle_gamma                90.025(10)
_cell_volume                     10409(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9126
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      51.01
_cell_measurement_theta_min      3.70
_shelx_estimated_absorpt_T_max   0.890
_shelx_estimated_absorpt_T_min   0.797
_exptl_absorpt_coefficient_mu    1.190
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.5071
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1579 before and 0.1041 after correction.
The Ratio of minimum to maximum transmission is 0.6754.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4184
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0950
_diffrn_reflns_av_unetI/netI     0.0942
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            156365
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         56.182
_diffrn_reflns_theta_min         2.957
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                19903
_reflns_number_total             39674
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.181
_refine_diff_density_min         -0.847
_refine_diff_density_rms         0.149
_refine_ls_extinction_coef       0.0030(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.774
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2406
_refine_ls_number_reflns         39674
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2410
_refine_ls_R_factor_gt           0.1828
_refine_ls_restrained_S_all      1.774
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4861
_refine_ls_wR_factor_ref         0.5211
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C03M(H03A,H03B), C03W(H03D,H03G), C044(H04A,H04B), C045(H04Q,H04T), C04A(H04X,
 H04), C04T(H04C,H04D), C04U(H04E,H04F), C04W(H04I,H04K), C04X(H04O,H04P),
 C052(H05N,H05O), C054(H05Z,H), C056(H05,HA), C059(H5AA,HB), C05B(H05F,H05G),
 C05C(H05H,H05I), C05F(H05J,H05K), C05G(H05Q,H05R), C05K(H7AA,HC), C05O(H05V,
 H05W), C05P(H05A,H05B), C05Q(H05X,H05Y), C05R(H05C,H05E), C05S(H8AA,HD),
 C05X(H9AA,HE), C05Y(H05L,H05M), C060(H06A,H06B), C061(H06C,H06D), C06A(H06E,
 H06F)
2.b Aromatic/amide H refined with riding coordinates:
 N00U(H00U), N00W(H00W), N014(H014), N015(H015), N019(H019), N01B(H01B),
 C01C(H01C), C01J(H01J), C01K(H01K), C01N(H01N), C01O(H01O), C01P(H01P),
 C01Q(H01Q), C01W(H01W), C01X(H01X), N01Z(H01Z), C020(H020), C021(H021),
 C024(H024), C027(H027), C029(H029), C02B(H02B), C02D(H02D), C02E(H02E),
 C02G(H02G), C02I(H02I), C02M(H02M), C02O(H02O), C02P(H02P), C02Q(H02Q),
 N02R(H02R), C02S(H02S), C02U(H02U), C02V(H02V), C02W(H02W), C02Y(H02Y),
 C031(H031), C032(H032), C035(H035), C037(H037), C038(H038), C03A(H03C),
 C03B(H03H), C03C(H03L), C03E(H03E), C03F(H03F), C03G(H03M), C03H(H03T),
 C03I(H03I), C03J(H03J), C03K(H03K), C03L(H03W), C03N(H03N), C03O(H03O),
 C03P(H03P), C03Q(H03Q), C03R(H03R), C03S(H03S), C03U(H03U), C03V(H03V),
 C03Y(H03Y), C03Z(H03Z), C041(H041), C042(H042), C043(H043), C046(H046),
 C047(H047), C048(H048), C049(H049), C04C(H0AA), C04D(H04L), C04E(H04M),
 C04F(H04U), C04G(H04G), C04H(H04H), C04I(H1AA), C04J(H04J), C04L(H04N),
 C04M(H2AA), C04N(H3AA), C04O(H4AA), C04P(H04W), C04R(H04R), C04S(H04S),
 C04V(H04V), C04Y(H04Y), C04Z(H04Z), C053(H053), C055(H055), C058(H058),
 C05A(H6AA), C05D(H05D), C05E(H05P), C05H(H05S), C05I(H05T), C05J(H05U)
2.c Idealised Me refined as rotating group:
 C062(H06G,H06H,H06I)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P001 P 0.26129(12) 0.34825(10) 0.42864(8) 0.069 Uani 1 1 d . . . . .
P002 P 0.26681(12) 0.15159(10) 0.57161(8) 0.071 Uani 1 1 d . . . . .
P003 P 0.62302(19) 0.25008(12) 0.50028(11) 0.102 Uani 1 1 d . . . . .
F004 F 0.2561(3) 0.2117(2) 0.61472(18) 0.080 Uani 1 1 d . . . . .
F005 F 0.3475(2) 0.3384(2) 0.42256(17) 0.083 Uani 1 1 d . . . . .
F006 F 0.2470(3) 0.2887(2) 0.38556(17) 0.082 Uani 1 1 d . . . . .
F007 F 0.3535(2) 0.1616(2) 0.57799(18) 0.081 Uani 1 1 d . . . . .
F008 F 0.2604(3) 0.3891(2) 0.38323(19) 0.086 Uani 1 1 d . . . . .
F009 F 0.2680(3) 0.1105(2) 0.61621(17) 0.077 Uani 1 1 d . . . . .
O00A O 0.5255(3) -0.0266(2) 0.7843(2) 0.065 Uani 1 1 d . . . . .
O00B O -0.0285(3) 0.0863(2) 0.2202(2) 0.069 Uani 1 1 d . . . . .
O2 O -0.0073(3) 0.4133(2) 0.7796(2) 0.068 Uani 1 1 d . . . . .
O00D O 0.4959(3) -0.5256(2) 0.7836(2) 0.068 Uani 1 1 d . . . . .
F00E F 0.2645(3) 0.1920(3) 0.5274(2) 0.098 Uani 1 1 d . . . . .
F00F F 0.1812(3) 0.1440(3) 0.56672(18) 0.090 Uani 1 1 d . . . . .
F00G F 0.2618(3) 0.3080(3) 0.47324(19) 0.102 Uani 1 1 d . . . . .
O00H O 0.7373(4) 0.0508(2) 0.7081(3) 0.087 Uani 1 1 d . . . . .
P00I P -0.0593(3) 0.2282(2) 1.09450(19) 0.161 Uani 1 1 d . . . . .
N00J N 0.0964(3) 0.1182(3) 0.1756(2) 0.064 Uani 1 1 d . . . . .
O00K O 0.2797(4) -0.4494(2) 0.7067(2) 0.083 Uani 1 1 d . . . . .
F00L F 0.1745(3) 0.3586(3) 0.4342(2) 0.104 Uani 1 1 d . . . . .
N00M N 0.6972(3) -0.0978(2) 0.6152(2) 0.059 Uani 1 1 d . . . . .
N00N N 0.4532(3) 0.4007(2) 0.2947(3) 0.066 Uani 1 1 d . . . . .
N00O N 0.1198(3) 0.3815(2) 0.8239(2) 0.060 Uani 1 1 d . . . . .
F00P F 0.2784(4) 0.4081(3) 0.4709(2) 0.113 Uani 1 1 d . . . . .
N00Q N 0.4691(3) 0.0990(2) 0.7076(3) 0.061 Uani 1 1 d . . . . .
N00R N 0.6240(3) -0.4741(3) 0.8250(3) 0.065 Uani 1 1 d . . . . .
F00S F 0.2787(4) 0.0908(2) 0.5304(2) 0.106 Uani 1 1 d . . . . .
N00T N 0.3109(3) 0.4011(3) 0.6146(2) 0.059 Uani 1 1 d . . . . .
N00U N 0.4564(3) 0.0028(3) 0.8551(3) 0.065 Uani 1 1 d . . . . .
H00U H 0.451286 0.003569 0.888692 0.078 Uiso 1 1 calc R . . . .
N00V N 0.0493(3) 0.2553(3) 0.6960(3) 0.064 Uani 1 1 d . . . . .
N00W N 0.0382(3) 0.0846(3) 0.1492(3) 0.068 Uani 1 1 d . . . . .
H00W H 0.040157 0.072789 0.115261 0.082 Uiso 1 1 calc R . . . .
P00X P 0.5618(4) 0.1683(3) 0.9133(2) 0.191 Uani 1 1 d . . . . .
O00Y O -0.2176(4) 0.3060(3) 0.7001(4) 0.110 Uani 1 1 d . . . . .
N00Z N 0.4013(3) 0.0264(3) 0.8261(3) 0.068 Uani 1 1 d . . . . .
N010 N 0.1990(3) -0.0759(3) 0.6094(3) 0.065 Uani 1 1 d . . . . .
N011 N 0.9670(3) -0.2433(3) 0.6965(3) 0.065 Uani 1 1 d . . . . .
C012 C 0.3155(3) 0.2546(3) 0.2209(3) 0.051 Uani 1 1 d . . . . .
N013 N 0.1904(3) 0.5735(3) 0.3899(3) 0.067 Uani 1 1 d . . . . .
N014 N 0.0663(3) 0.4152(3) 0.8510(3) 0.069 Uani 1 1 d . . . . .
H014 H 0.072366 0.427966 0.884737 0.083 Uiso 1 1 calc R . . . .
N015 N 0.7055(3) 0.1293(2) 0.7721(3) 0.068 Uani 1 1 d . . . . .
H015 H 0.708789 0.145950 0.805299 0.082 Uiso 1 1 calc R . . . .
C016 C 0.5321(3) -0.1909(3) 0.6807(3) 0.049 Uani 1 1 d . . . . .
N017 N 0.3565(3) -0.3432(3) 0.7375(3) 0.064 Uani 1 1 d . . . . .
C018 C 0.3681(3) 0.3033(3) 0.2464(3) 0.052 Uani 1 1 d . . . . .
N019 N 0.3158(3) -0.3702(3) 0.7707(3) 0.072 Uani 1 1 d . . . . .
H019 H 0.313866 -0.353740 0.803880 0.086 Uiso 1 1 calc R . . . .
C01A C 0.0886(4) -0.0030(3) 0.6535(3) 0.058 Uani 1 1 d . . . . .
N01B N 0.5738(3) -0.4971(3) 0.8543(3) 0.069 Uani 1 1 d . . . . .
H01B H 0.582430 -0.497151 0.887626 0.083 Uiso 1 1 calc R . . . .
C01C C 0.2839(4) 0.0691(3) 0.7697(3) 0.061 Uani 1 1 d . . . . .
H01C H 0.315522 0.040659 0.749608 0.073 Uiso 1 1 calc R . . . .
N01D N -0.1454(3) 0.2108(3) 0.7336(3) 0.077 Uani 1 1 d . . . . .
N01E N -0.1646(4) 0.2881(3) 0.2645(3) 0.079 Uani 1 1 d . . . . .
N01F N 0.6620(3) 0.1560(3) 0.7385(3) 0.072 Uani 1 1 d . . . . .
C01G C 0.0155(4) 0.4616(3) 0.3197(3) 0.064 Uani 1 1 d . . . . .
O01H O -0.2343(4) 0.1939(3) 0.2979(4) 0.116 Uani 1 1 d . . . . .
P01I P 0.5304(4) 0.3313(3) 1.0886(2) 0.191 Uani 1 1 d . . . . .
C01J C 0.2718(4) 0.2230(3) 0.2498(3) 0.059 Uani 1 1 d . . . . .
H01J H 0.280275 0.228145 0.286394 0.071 Uiso 1 1 calc R . . . .
C01K C 0.2161(4) 0.1842(3) 0.2274(3) 0.061 Uani 1 1 d . . . . .
H01K H 0.185501 0.164678 0.248628 0.073 Uiso 1 1 calc R . . . .
C01L C 0.2053(4) 0.1739(3) 0.1739(3) 0.058 Uani 1 1 d . . . . .
C01M C -0.0844(4) 0.3727(3) 0.2685(3) 0.067 Uani 1 1 d . . . . .
C01N C 0.5268(4) -0.1779(3) 0.7363(3) 0.057 Uani 1 1 d . . . . .
H01N H 0.555023 -0.145739 0.756161 0.068 Uiso 1 1 calc R . . . .
C01O C 0.4529(4) 0.3849(3) 0.2423(3) 0.061 Uani 1 1 d . . . . .
H01O H 0.481981 0.407159 0.222111 0.073 Uiso 1 1 calc R . . . .
C01P C 0.6094(4) -0.0986(3) 0.6790(3) 0.057 Uani 1 1 d . . . . .
H01P H 0.587025 -0.078606 0.709942 0.069 Uiso 1 1 calc R . . . .
C01Q C 0.2910(4) 0.2757(3) 0.7501(3) 0.061 Uani 1 1 d . . . . .
H01Q H 0.294377 0.268084 0.713233 0.073 Uiso 1 1 calc R . . . .
C01R C 0.3376(3) 0.2465(3) 0.7790(3) 0.051 Uani 1 1 d . . . . .
C01S C 0.2907(4) 0.0802(3) 0.8237(3) 0.067 Uani 1 1 d . . . . .
C01T C 0.0638(4) 0.3388(3) 0.6467(3) 0.065 Uani 1 1 d . . . . .
C01U C 0.4376(4) -0.2595(3) 0.7319(3) 0.055 Uani 1 1 d . . . . .
C01V C 0.0304(3) 0.0382(3) 0.6802(3) 0.060 Uani 1 1 d . . . . .
C01W C 0.4805(4) -0.2121(3) 0.7607(3) 0.063 Uani 1 1 d . . . . .
H01W H 0.477428 -0.203701 0.797575 0.075 Uiso 1 1 calc R . . . .
C01X C 0.2308(4) 0.0996(3) 0.7450(3) 0.060 Uani 1 1 d . . . . .
H01X H 0.226535 0.091922 0.708070 0.072 Uiso 1 1 calc R . . . .
P01Y P -0.0314(4) 0.2747(3) 0.9030(2) 0.200 Uani 1 1 d . . . . .
N01Z N -0.1893(4) 0.2535(3) 0.7645(3) 0.085 Uani 1 1 d . . . . .
H01Z H -0.194416 0.251204 0.797562 0.102 Uiso 1 1 calc R . . . .
C020 C 0.0063(4) 0.4524(3) 0.2671(3) 0.065 Uani 1 1 d . . . . .
H020 H 0.034044 0.476620 0.247829 0.079 Uiso 1 1 calc R . . . .
C021 C 0.9227(4) -0.1758(3) 0.5958(3) 0.069 Uani 1 1 d . . . . .
H021 H 0.946160 -0.207825 0.573142 0.082 Uiso 1 1 calc R . . . .
C022 C 0.4495(4) -0.0031(3) 0.6534(4) 0.067 Uani 1 1 d . . . . .
C023 C 0.1832(4) 0.1418(3) 0.7742(3) 0.062 Uani 1 1 d . . . . .
C024 C 0.0982(4) 0.3873(3) 0.6812(3) 0.068 Uani 1 1 d . . . . .
H024 H 0.082932 0.398983 0.716147 0.082 Uiso 1 1 calc R . . . .
C025 C 0.0753(4) 0.5018(3) 0.3464(3) 0.057 Uani 1 1 d . . . . .
F026 F 0.5370(4) 0.2499(3) 0.5019(3) 0.145 Uani 1 1 d . . . . .
C027 C 0.6638(4) -0.0696(3) 0.6577(3) 0.056 Uani 1 1 d . . . . .
H027 H 0.677950 -0.029137 0.673069 0.067 Uiso 1 1 calc R . . . .
C028 C 0.3885(3) 0.1973(3) 0.7553(3) 0.049 Uani 1 1 d . . . . .
C029 C 0.2385(4) 0.3162(3) 0.7733(3) 0.056 Uani 1 1 d . . . . .
H029 H 0.207344 0.336214 0.752054 0.068 Uiso 1 1 calc R . . . .
C02A C -0.0190(4) 0.0702(3) 0.1738(3) 0.063 Uani 1 1 d . . . . .
C02B C 0.8638(5) -0.1443(4) 0.5773(3) 0.073 Uani 1 1 d . . . . .
H02B H 0.846624 -0.155279 0.542318 0.087 Uiso 1 1 calc R . . . .
F02C F 0.7135(4) 0.2510(4) 0.5008(3) 0.160 Uani 1 1 d . . . . .
C02D C 0.0246(4) 0.0478(3) 0.7344(3) 0.059 Uani 1 1 d . . . . .
H02D H 0.052818 0.023857 0.754256 0.071 Uiso 1 1 calc R . . . .
C02E C 0.7883(4) -0.4010(3) 0.7452(3) 0.065 Uani 1 1 d . . . . .
H02E H 0.789779 -0.409964 0.708257 0.078 Uiso 1 1 calc R . . . .
C02F C 0.8386(4) -0.3574(3) 0.7732(3) 0.061 Uani 1 1 d . . . . .
C02G C 0.7389(4) -0.4297(3) 0.7700(3) 0.061 Uani 1 1 d . . . . .
H02G H 0.704629 -0.457035 0.750177 0.074 Uiso 1 1 calc R . . . .
C02H C 0.4258(4) 0.3419(3) 0.6564(3) 0.052 Uani 1 1 d . . . . .
C02I C 0.4930(4) 0.3209(3) 0.7356(3) 0.057 Uani 1 1 d . . . . .
H02I H 0.466531 0.353633 0.755195 0.069 Uiso 1 1 calc R . . . .
C02J C 0.2308(4) 0.3278(3) 0.8257(3) 0.060 Uani 1 1 d . . . . .
C02K C 0.0030(4) 0.4295(3) 0.8264(3) 0.064 Uani 1 1 d . . . . .
C02L C 0.8871(4) -0.3209(3) 0.7457(3) 0.058 Uani 1 1 d . . . . .
C02M C 0.4872(5) -0.2376(4) 0.6527(3) 0.073 Uani 1 1 d . . . . .
H02M H 0.489770 -0.246726 0.615855 0.087 Uiso 1 1 calc R . . . .
C02N C 0.5861(4) -0.1572(3) 0.6562(3) 0.052 Uani 1 1 d . . . . .
C02O C 0.4049(4) 0.4016(3) 0.6782(3) 0.057 Uani 1 1 d . . . . .
H02O H 0.430124 0.422519 0.708398 0.068 Uiso 1 1 calc R . . . .
C02P C 0.4722(4) 0.1144(3) 0.7583(3) 0.060 Uani 1 1 d . . . . .
H02P H 0.501477 0.091414 0.778399 0.072 Uiso 1 1 calc R . . . .
C02Q C 0.3926(4) -0.2950(3) 0.7606(4) 0.071 Uani 1 1 d . . . . .
H02Q H 0.389288 -0.283014 0.797254 0.085 Uiso 1 1 calc R . . . .
N02R N -0.2107(3) 0.2476(2) 0.2331(3) 0.059 Uani 1 1 d . . . . .
H02R H -0.217929 0.251004 0.200256 0.071 Uiso 1 1 calc R . . . .
C02S C 0.3066(4) 0.2412(4) 0.1670(3) 0.074 Uani 1 1 d . . . . .
H02S H 0.338668 0.259572 0.145920 0.089 Uiso 1 1 calc R . . . .
C02T C 0.1785(4) 0.4029(3) 0.6115(3) 0.060 Uani 1 1 d . . . . .
C02U C 0.1724(4) 0.3647(4) 0.8523(4) 0.073 Uani 1 1 d . . . . .
H02U H 0.172845 0.375966 0.889110 0.088 Uiso 1 1 calc R . . . .
C02V C 0.1119(4) -0.0521(3) 0.6766(3) 0.069 Uani 1 1 d . . . . .
H02V H 0.090469 -0.060512 0.707436 0.083 Uiso 1 1 calc R . . . .
C02W C 0.4103(4) 0.3365(3) 0.2181(3) 0.060 Uani 1 1 d . . . . .
H02W H 0.410028 0.325745 0.181246 0.072 Uiso 1 1 calc R . . . .
C02X C 0.5806(4) 0.2408(3) 0.7329(3) 0.063 Uani 1 1 d . . . . .
C02Y C 0.3303(4) 0.3448(3) 0.5923(3) 0.064 Uani 1 1 d . . . . .
H02Y H 0.303517 0.324828 0.562533 0.077 Uiso 1 1 calc R . . . .
C02Z C 0.4373(4) 0.5032(3) 0.3468(3) 0.063 Uani 1 1 d . . . . .
C030 C 0.3236(4) 0.5756(3) 0.3893(3) 0.068 Uani 1 1 d . . . . .
C031 C 0.4265(5) -0.0037(3) 0.6022(3) 0.072 Uani 1 1 d . . . . .
H031 H 0.450982 0.021011 0.581548 0.087 Uiso 1 1 calc R . . . .
C032 C -0.0218(4) 0.0917(3) 0.7589(4) 0.068 Uani 1 1 d . . . . .
H032 H -0.024867 0.099019 0.795803 0.081 Uiso 1 1 calc R . . . .
C033 C 0.7370(4) -0.4204(3) 0.8226(3) 0.060 Uani 1 1 d . . . . .
C034 C 0.5085(4) -0.5207(3) 0.8305(3) 0.062 Uani 1 1 d . . . . .
C035 C 0.4322(4) 0.1647(3) 0.7831(3) 0.062 Uani 1 1 d . . . . .
H035 H 0.435740 0.176186 0.819915 0.075 Uiso 1 1 calc R . . . .
C036 C 0.4833(4) 0.3078(3) 0.6809(3) 0.055 Uani 1 1 d . . . . .
C037 C 0.4398(4) -0.2699(3) 0.6778(4) 0.073 Uani 1 1 d . . . . .
H037 H 0.408214 -0.299691 0.658033 0.087 Uiso 1 1 calc R . . . .
C038 C 0.0469(4) 0.2608(3) 0.7472(4) 0.073 Uani 1 1 d . . . . .
H038 H 0.016015 0.290782 0.766137 0.087 Uiso 1 1 calc R . . . .
C039 C 0.3327(4) -0.0760(3) 0.6102(3) 0.068 Uani 1 1 d . . . . .
C03A C 0.1543(4) 0.5880(3) 0.3478(3) 0.068 Uani 1 1 d . . . . .
H03C H 0.168698 0.622765 0.333667 0.082 Uiso 1 1 calc R . . . .
C03B C 0.4158(4) -0.0413(3) 0.6830(3) 0.066 Uani 1 1 d . . . . .
H03H H 0.432102 -0.041693 0.717767 0.079 Uiso 1 1 calc R . . . .
C03C C 0.1203(4) 0.0095(4) 0.6111(3) 0.069 Uani 1 1 d . . . . .
H03L H 0.103750 0.043278 0.596081 0.083 Uiso 1 1 calc R . . . .
C03D C 0.5184(4) -0.0214(3) 0.8308(3) 0.060 Uani 1 1 d . . . . .
C03E C 0.4181(4) 0.5031(3) 0.3993(3) 0.065 Uani 1 1 d . . . . .
H03E H 0.444099 0.478383 0.419755 0.078 Uiso 1 1 calc R . . . .
C03F C 0.1441(4) 0.1357(3) 0.1491(3) 0.067 Uani 1 1 d . . . . .
H03F H 0.141477 0.124439 0.112283 0.080 Uiso 1 1 calc R . . . .
C03G C 0.9334(4) -0.2756(3) 0.7730(4) 0.074 Uani 1 1 d . . . . .
H03M H 0.937457 -0.270327 0.809897 0.089 Uiso 1 1 calc R . . . .
C03H C 0.6795(4) -0.4469(3) 0.8511(3) 0.066 Uani 1 1 d . . . . .
H03T H 0.683145 -0.444068 0.887774 0.079 Uiso 1 1 calc R . . . .
C03I C 0.2510(5) 0.2010(4) 0.1428(3) 0.072 Uani 1 1 d . . . . .
H03I H 0.245138 0.192764 0.105935 0.087 Uiso 1 1 calc R . . . .
C03J C 0.3499(4) 0.4296(3) 0.6571(3) 0.061 Uani 1 1 d . . . . .
H03J H 0.337780 0.470378 0.672117 0.073 Uiso 1 1 calc R . . . .
C03K C 0.3883(5) 0.3149(4) 0.6114(3) 0.071 Uani 1 1 d . . . . .
H03K H 0.402627 0.275685 0.593659 0.086 Uiso 1 1 calc R . . . .
C03L C 0.8571(4) -0.0818(4) 0.6633(3) 0.067 Uani 1 1 d . . . . .
H03W H 0.834217 -0.049906 0.686481 0.081 Uiso 1 1 calc R . . . .
C03M C 0.2462(4) 0.4307(3) 0.5950(3) 0.060 Uani 1 1 d . . . . .
H03A H 0.247007 0.425109 0.556508 0.073 Uiso 1 1 calc R . . . .
H03B H 0.247282 0.475183 0.608955 0.073 Uiso 1 1 calc R . . . .
C03N C 0.1563(4) 0.4173(3) 0.6613(3) 0.063 Uani 1 1 d . . . . .
H03N H 0.181093 0.449318 0.683942 0.076 Uiso 1 1 calc R . . . .
C03O C -0.0763(4) 0.3855(3) 0.3232(4) 0.080 Uani 1 1 d . . . . .
H03O H -0.106559 0.363932 0.343100 0.096 Uiso 1 1 calc R . . . .
C03P C 0.1776(5) -0.0265(4) 0.5884(3) 0.073 Uani 1 1 d . . . . .
H03P H 0.201317 -0.016714 0.558826 0.087 Uiso 1 1 calc R . . . .
C03Q C 0.0841(4) 0.3243(4) 0.5962(3) 0.070 Uani 1 1 d . . . . .
H03Q H 0.058197 0.293186 0.573221 0.084 Uiso 1 1 calc R . . . .
C03R C 0.1129(4) 0.4902(4) 0.3901(3) 0.067 Uani 1 1 d . . . . .
H03R H 0.098666 0.456393 0.405631 0.081 Uiso 1 1 calc R . . . .
C03S C 0.5717(4) 0.2295(3) 0.6771(3) 0.066 Uani 1 1 d . . . . .
H03S H 0.599589 0.198794 0.656187 0.079 Uiso 1 1 calc R . . . .
C03T C 0.8314(4) -0.0977(3) 0.6105(3) 0.065 Uani 1 1 d . . . . .
C03U C -0.0437(4) 0.4074(3) 0.2392(4) 0.067 Uani 1 1 d . . . . .
H03U H -0.048752 0.401473 0.202332 0.081 Uiso 1 1 calc R . . . .
C03V C 0.3581(4) -0.0789(4) 0.6612(3) 0.065 Uani 1 1 d . . . . .
H03V H 0.335925 -0.106316 0.680457 0.079 Uiso 1 1 calc R . . . .
C03W C 0.4932(4) 0.4581(3) 0.3207(3) 0.064 Uani 1 1 d . . . . .
H03D H 0.519955 0.476257 0.294447 0.077 Uiso 1 1 calc R . . . .
H03G H 0.529020 0.448113 0.346890 0.077 Uiso 1 1 calc R . . . .
C03X C 0.9466(4) -0.1598(4) 0.6473(3) 0.070 Uani 1 1 d . . . . .
C03Y C 0.3728(4) 0.3192(3) 0.2985(3) 0.063 Uani 1 1 d . . . . .
H03Y H 0.346412 0.295486 0.319016 0.076 Uiso 1 1 calc R . . . .
C03Z C 0.1431(5) 0.3546(4) 0.5774(3) 0.080 Uani 1 1 d . . . . .
H03Z H 0.158655 0.342803 0.542541 0.095 Uiso 1 1 calc R . . . .
C040 C 0.2774(4) -0.4243(3) 0.7515(4) 0.071 Uani 1 1 d . . . . .
C041 C 0.4016(4) 0.5404(3) 0.3176(4) 0.069 Uani 1 1 d . . . . .
H041 H 0.414331 0.540933 0.282595 0.083 Uiso 1 1 calc R . . . .
C042 C 0.9254(4) -0.2874(4) 0.6670(4) 0.073 Uani 1 1 d . . . . .
H042 H 0.925214 -0.291887 0.630151 0.087 Uiso 1 1 calc R . . . .
C043 C 0.3489(4) 0.0541(3) 0.8509(3) 0.070 Uani 1 1 d . . . . .
H043 H 0.347776 0.057649 0.887690 0.084 Uiso 1 1 calc R . . . .
C044 C 0.7884(4) 0.0528(3) 0.7923(4) 0.069 Uani 1 1 d . . . . .
H04A H 0.794563 0.084196 0.824060 0.083 Uiso 1 1 calc R . . . .
H04B H 0.837450 0.043155 0.777695 0.083 Uiso 1 1 calc R . . . .
C045 C -0.1261(4) 0.4654(3) 0.8393(4) 0.075 Uani 1 1 d . . . . .
H04Q H -0.157338 0.492977 0.863527 0.090 Uiso 1 1 calc R . . . .
H04T H -0.124013 0.481856 0.806501 0.090 Uiso 1 1 calc R . . . .
C046 C 0.1696(4) 0.5260(4) 0.4113(4) 0.073 Uani 1 1 d . . . . .
H046 H 0.194558 0.517389 0.441507 0.088 Uiso 1 1 calc R . . . .
C047 C 0.3686(4) -0.0397(4) 0.5815(3) 0.073 Uani 1 1 d . . . . .
H047 H 0.353096 -0.039530 0.546587 0.087 Uiso 1 1 calc R . . . .
C048 C 0.6739(5) -0.1553(3) 0.5904(3) 0.072 Uani 1 1 d . . . . .
H048 H 0.695777 -0.174483 0.559032 0.086 Uiso 1 1 calc R . . . .
C049 C 0.3637(5) 0.5380(4) 0.4191(4) 0.080 Uani 1 1 d . . . . .
H049 H 0.350650 0.538056 0.454153 0.095 Uiso 1 1 calc R . . . .
C04A C 0.3801(4) -0.5515(3) 0.8467(4) 0.072 Uani 1 1 d . . . . .
H04X H 0.379680 -0.583282 0.814948 0.086 Uiso 1 1 calc R . . . .
H04 H 0.350548 -0.567064 0.873022 0.086 Uiso 1 1 calc R . . . .
C04B C 0.1332(4) 0.1795(3) 0.7481(3) 0.063 Uani 1 1 d . . . . .
C04C C 0.9727(4) -0.2390(3) 0.7466(3) 0.066 Uani 1 1 d . . . . .
H0AA H 1.005235 -0.209411 0.765615 0.079 Uiso 1 1 calc R . . . .
C04D C 0.3448(4) 0.5778(3) 0.3418(3) 0.066 Uani 1 1 d . . . . .
H04L H 0.321195 0.605572 0.323073 0.080 Uiso 1 1 calc R . . . .
C04E C 0.0972(4) 0.5526(3) 0.3261(4) 0.073 Uani 1 1 d . . . . .
H04M H 0.071867 0.562789 0.296615 0.087 Uiso 1 1 calc R . . . .
C04F C -0.0151(5) 0.0710(4) 0.6513(3) 0.080 Uani 1 1 d . . . . .
H04U H -0.014082 0.063307 0.614388 0.096 Uiso 1 1 calc R . . . .
C04G C 0.5404(4) 0.2871(3) 0.7610(3) 0.059 Uani 1 1 d . . . . .
H04G H 0.545289 0.295785 0.797874 0.071 Uiso 1 1 calc R . . . .
C04H C 0.6291(4) 0.2053(3) 0.7610(4) 0.074 Uani 1 1 d . . . . .
H04H H 0.637146 0.218624 0.797308 0.089 Uiso 1 1 calc R . . . .
C04I C 0.8827(4) -0.3262(3) 0.6912(4) 0.075 Uani 1 1 d . . . . .
H1AA H 0.851164 -0.355729 0.671079 0.090 Uiso 1 1 calc R . . . .
C04J C 0.5235(4) 0.2629(3) 0.6555(3) 0.063 Uani 1 1 d . . . . .
H04J H 0.517269 0.253777 0.618694 0.076 Uiso 1 1 calc R . . . .
C04K C -0.0643(4) 0.1255(3) 0.7295(3) 0.065 Uani 1 1 d . . . . .
C04L C 0.4143(4) 0.3686(3) 0.3239(3) 0.069 Uani 1 1 d . . . . .
H04N H 0.414975 0.379342 0.360839 0.083 Uiso 1 1 calc R . . . .
C04M C 0.9149(4) -0.1129(3) 0.6803(3) 0.065 Uani 1 1 d . . . . .
H2AA H 0.932943 -0.101861 0.715035 0.078 Uiso 1 1 calc R . . . .
C04N C 0.6207(5) -0.1831(4) 0.6112(3) 0.073 Uani 1 1 d . . . . .
H3AA H 0.605641 -0.222745 0.594315 0.087 Uiso 1 1 calc R . . . .
C04O C 0.7887(5) -0.3796(4) 0.8514(4) 0.080 Uani 1 1 d . . . . .
H4AA H 0.788901 -0.373167 0.888343 0.096 Uiso 1 1 calc R . . . .
C04P C 0.3882(4) 0.1808(3) 0.7019(3) 0.064 Uani 1 1 d . . . . .
H04W H 0.359713 0.203939 0.681499 0.077 Uiso 1 1 calc R . . . .
P04Q P -0.0544(5) 0.3722(4) 0.4809(3) 0.230 Uani 1 1 d . . . . .
C04R C 0.2408(5) 0.1209(4) 0.8533(4) 0.083 Uani 1 1 d . . . . .
H04R H 0.244018 0.127328 0.890214 0.099 Uiso 1 1 calc R . . . .
C04S C 0.0883(4) 0.2237(3) 0.7738(4) 0.069 Uani 1 1 d . . . . .
H04S H 0.085725 0.229021 0.810690 0.083 Uiso 1 1 calc R . . . .
C04T C 0.0086(4) 0.3009(4) 0.6690(4) 0.086 Uani 1 1 d . . . . .
H04C H -0.023600 0.278995 0.640768 0.103 Uiso 1 1 calc R . . . .
H04D H -0.022238 0.327691 0.694132 0.103 Uiso 1 1 calc R . . . .
C04U C 0.5720(4) -0.0444(4) 0.8664(4) 0.075 Uani 1 1 d . . . . .
H04E H 0.554121 -0.083886 0.874165 0.091 Uiso 1 1 calc R . . . .
H04F H 0.574948 -0.014919 0.899587 0.091 Uiso 1 1 calc R . . . .
C04V C -0.0274(4) 0.4271(4) 0.3490(4) 0.077 Uani 1 1 d . . . . .
H04V H -0.022228 0.432811 0.385868 0.093 Uiso 1 1 calc R . . . .
C04W C 0.6820(4) 0.0065(3) 0.8331(4) 0.073 Uani 1 1 d . . . . .
H04I H 0.648622 0.025771 0.810389 0.087 Uiso 1 1 calc R . . . .
H04K H 0.689128 0.035615 0.866245 0.087 Uiso 1 1 calc R . . . .
C04X C -0.1885(4) 0.0962(3) 0.1734(4) 0.079 Uani 1 1 d . . . . .
H04O H -0.154255 0.125056 0.195130 0.095 Uiso 1 1 calc R . . . .
H04P H -0.197021 0.111573 0.140322 0.095 Uiso 1 1 calc R . . . .
C04Y C 0.1875(5) 0.1514(4) 0.8290(4) 0.081 Uani 1 1 d . . . . .
H04Y H 0.154453 0.178425 0.849125 0.097 Uiso 1 1 calc R . . . .
C04Z C 0.1690(4) -0.0888(4) 0.6518(4) 0.074 Uani 1 1 d . . . . .
H04Z H 0.185756 -0.123146 0.665938 0.089 Uiso 1 1 calc R . . . .
C050 C 0.7431(4) 0.0776(3) 0.7543(4) 0.068 Uani 1 1 d . . . . .
P051 P 0.1905(9) 0.0473(4) 0.9987(2) 0.344 Uani 1 1 d . . . . .
C052 C 0.5073(4) 0.0423(3) 0.6805(4) 0.079 Uani 1 1 d . . . . .
H05N H 0.536001 0.023512 0.706146 0.095 Uiso 1 1 calc R . . . .
H05O H 0.541374 0.053217 0.654475 0.095 Uiso 1 1 calc R . . . .
C053 C 0.1313(4) 0.1739(4) 0.6937(4) 0.081 Uani 1 1 d . . . . .
H053 H 0.158853 0.142249 0.673623 0.098 Uiso 1 1 calc R . . . .
C054 C 0.7605(4) -0.0668(4) 0.5959(3) 0.064 Uani 1 1 d . . . . .
H05Z H 0.761200 -0.022910 0.611853 0.077 Uiso 1 1 calc R . . . .
H H 0.756229 -0.070006 0.557663 0.077 Uiso 1 1 calc R . . . .
C055 C -0.1333(4) 0.3267(3) 0.2409(4) 0.075 Uani 1 1 d . . . . .
H055 H -0.142447 0.324957 0.204640 0.091 Uiso 1 1 calc R . . . .
C056 C 1.0055(4) -0.1994(3) 0.6683(4) 0.072 Uani 1 1 d . . . . .
H05 H 1.033750 -0.222136 0.639162 0.087 Uiso 1 1 calc R . . . .
HA H 1.039814 -0.173150 0.692315 0.087 Uiso 1 1 calc R . . . .
F057 F -0.0630(5) 0.2148(4) 1.1500(3) 0.160 Uani 1 1 d . . . . .
C058 C 0.4279(5) 0.1318(4) 0.6770(3) 0.073 Uani 1 1 d . . . . .
H058 H 0.426971 0.120975 0.640117 0.088 Uiso 1 1 calc R . . . .
C059 C 0.3445(4) -0.4950(3) 0.8340(3) 0.067 Uani 1 1 d . . . . .
H5AA H 0.377447 -0.476326 0.811449 0.080 Uiso 1 1 calc R . . . .
HB H 0.339001 -0.465254 0.866689 0.080 Uiso 1 1 calc R . . . .
C05A C 0.8371(4) -0.3503(3) 0.8269(3) 0.064 Uani 1 1 d . . . . .
H6AA H 0.871667 -0.323595 0.847013 0.077 Uiso 1 1 calc R . . . .
C05B C 0.2571(4) 0.6116(4) 0.4125(3) 0.070 Uani 1 1 d . . . . .
H05F H 0.258630 0.616518 0.450989 0.084 Uiso 1 1 calc R . . . .
H05G H 0.255718 0.652635 0.402568 0.084 Uiso 1 1 calc R . . . .
C05C C -0.0782(4) 0.0325(4) 0.1393(4) 0.082 Uani 1 1 d . . . . .
H05H H -0.081677 0.047658 0.105792 0.099 Uiso 1 1 calc R . . . .
H05I H -0.061819 -0.010631 0.131497 0.099 Uiso 1 1 calc R . . . .
C05D C 0.0897(4) 0.2137(3) 0.6674(4) 0.071 Uani 1 1 d . . . . .
H05D H 0.091017 0.210537 0.630617 0.085 Uiso 1 1 calc R . . . .
C05E C 0.2803(5) 0.2995(4) 0.8552(3) 0.078 Uani 1 1 d . . . . .
H05P H 0.277530 0.307785 0.892125 0.093 Uiso 1 1 calc R . . . .
C05F C -0.1515(4) 0.0336(4) 0.1610(3) 0.071 Uani 1 1 d . . . . .
H05J H -0.148374 0.016230 0.193392 0.085 Uiso 1 1 calc R . . . .
H05K H -0.183468 0.006205 0.136030 0.085 Uiso 1 1 calc R . . . .
C05G C -0.1614(4) 0.4023(4) 0.8280(4) 0.078 Uani 1 1 d . . . . .
H05Q H -0.168006 0.387078 0.861079 0.094 Uiso 1 1 calc R . . . .
H05R H -0.128685 0.373546 0.805989 0.094 Uiso 1 1 calc R . . . .
C05H C -0.1138(4) 0.1738(3) 0.7580(4) 0.079 Uani 1 1 d . . . . .
H05S H -0.121072 0.176281 0.794287 0.095 Uiso 1 1 calc R . . . .
C05I C -0.0614(4) 0.1148(4) 0.6771(4) 0.080 Uani 1 1 d . . . . .
H05T H -0.091756 0.137725 0.657550 0.096 Uiso 1 1 calc R . . . .
C05J C 0.3329(4) 0.2600(4) 0.8325(3) 0.073 Uani 1 1 d . . . . .
H05U H 0.366153 0.241784 0.853739 0.088 Uiso 1 1 calc R . . . .
C05K C 0.4579(5) -0.5425(4) 0.8672(3) 0.072 Uani 1 1 d . . . . .
H7AA H 0.458158 -0.512408 0.900108 0.087 Uiso 1 1 calc R . . . .
HC H 0.476277 -0.581774 0.875366 0.087 Uiso 1 1 calc R . . . .
P05L P 0.1616(9) 0.4491(3) 1.0011(3) 0.364 Uani 1 1 d . . . . .
F05M F 0.5648(6) 0.1353(5) 0.8587(3) 0.189 Uani 1 1 d . . . . .
P05N P -0.0527(6) 0.1266(4) 0.5182(3) 0.255 Uani 1 1 d . . . . .
C05O C 0.2636(4) -0.1126(4) 0.5882(3) 0.073 Uani 1 1 d . . . . .
H05V H 0.262554 -0.118873 0.549631 0.088 Uiso 1 1 calc R . . . .
H05W H 0.263310 -0.153202 0.599051 0.088 Uiso 1 1 calc R . . . .
C05P C 0.7551(4) -0.0054(4) 0.8070(3) 0.071 Uani 1 1 d . . . . .
H05A H 0.748535 -0.036685 0.775143 0.085 Uiso 1 1 calc R . . . .
H05B H 0.789506 -0.022015 0.830758 0.085 Uiso 1 1 calc R . . . .
C05Q C -0.0491(5) 0.4659(4) 0.8630(3) 0.076 Uani 1 1 d . . . . .
H05X H -0.031291 0.508646 0.872065 0.092 Uiso 1 1 calc R . . . .
H05Y H -0.050505 0.448628 0.895546 0.092 Uiso 1 1 calc R . . . .
C05R C 0.6464(5) -0.0532(4) 0.8444(4) 0.078 Uani 1 1 d . . . . .
H05C H 0.643383 -0.083326 0.811628 0.093 Uiso 1 1 calc R . . . .
H05E H 0.678432 -0.070557 0.869166 0.093 Uiso 1 1 calc R . . . .
C05S C 0.2708(4) -0.5049(3) 0.8072(4) 0.086 Uani 1 1 d . . . . .
H8AA H 0.237582 -0.522753 0.830111 0.103 Uiso 1 1 calc R . . . .
HD H 0.276119 -0.535487 0.774953 0.103 Uiso 1 1 calc R . . . .
C05T C -0.2449(5) 0.2023(4) 0.2525(6) 0.102 Uani 1 1 d . . . . .
F05U F 0.6248(8) 0.3140(4) 0.4851(7) 0.277 Uani 1 1 d . . . . .
F05V F -0.0419(6) 0.2885(4) 0.8512(3) 0.174 Uani 1 1 d . . . . .
F05W F 0.6247(7) 0.2857(6) 0.5541(3) 0.274 Uani 1 1 d . . . . .
C05X C 0.2348(4) -0.4485(3) 0.7929(4) 0.077 Uani 1 1 d . . . . .
H9AA H 0.231987 -0.416402 0.824343 0.092 Uiso 1 1 calc R . . . .
HE H 0.184236 -0.458789 0.779872 0.092 Uiso 1 1 calc R . . . .
C05Y C -0.2581(5) 0.0971(3) 0.2003(4) 0.085 Uani 1 1 d . . . . .
H05L H -0.250023 0.081460 0.233199 0.102 Uiso 1 1 calc R . . . .
H05M H -0.292946 0.069062 0.178326 0.102 Uiso 1 1 calc R . . . .
C060 C -0.2926(5) 0.1608(3) 0.2126(5) 0.108 Uani 1 1 d . . . . .
H06A H -0.297366 0.178456 0.180410 0.129 Uiso 1 1 calc R . . . .
H06B H -0.342154 0.157527 0.226581 0.129 Uiso 1 1 calc R . . . .
C061 C -0.2360(4) 0.4037(3) 0.8000(5) 0.101 Uani 1 1 d . . . . .
H06C H -0.230122 0.421909 0.768297 0.121 Uiso 1 1 calc R . . . .
H06D H -0.270069 0.429721 0.823128 0.121 Uiso 1 1 calc R . . . .
C062 C 0.4787(8) 0.1139(6) 0.4944(7) 0.166 Uani 1 1 d . . . . .
H06G H 0.513784 0.125776 0.470076 0.249 Uiso 1 1 calc GR . . . .
H06H H 0.504698 0.107188 0.526179 0.249 Uiso 1 1 calc GR . . . .
H06I H 0.442580 0.146476 0.503234 0.249 Uiso 1 1 calc GR . . . .
F063 F 0.6313(7) 0.1853(4) 0.5145(6) 0.272 Uani 1 1 d . . . . .
F064 F 0.5416(7) 0.3681(6) 1.1406(4) 0.218 Uani 1 1 d . . . . .
F065 F 0.4799(6) 0.1608(7) 0.9075(4) 0.214 Uani 1 1 d . . . . .
C066 C 0.4430(11) 0.0597(13) 0.4713(7) 0.224 Uani 1 1 d . . . . .
F067 F 0.6201(8) 0.2121(7) 0.4451(4) 0.299 Uani 1 1 d . . . . .
N068 N 0.4017(9) 0.0134(11) 0.4517(7) 0.218 Uani 1 1 d . . . . .
C06A C -0.2686(5) 0.3386(4) 0.7847(5) 0.103 Uani 1 1 d . . . . .
H06E H -0.270708 0.319241 0.816124 0.123 Uiso 1 1 calc R . . . .
H06F H -0.319306 0.341505 0.771254 0.123 Uiso 1 1 calc R . . . .
F06E F -0.1060(8) 0.2755(15) 0.9134(7) 0.400 Uani 1 1 d . . . . .
F06H F 0.2603(7) 0.0443(8) 0.9627(4) 0.259 Uani 1 1 d . . . . .
F06L F -0.0513(10) 0.2383(7) 1.0395(4) 0.273 Uani 1 1 d . . . . .
F06O F 0.6149(9) 0.3398(12) 1.0813(5) 0.348 Uani 1 1 d . . . . .
F06P F 0.1405(10) 0.0776(12) 0.9590(7) 0.352 Uani 1 1 d . . . . .
F06S F 0.1650(14) -0.0133(6) 0.9727(4) 0.351 Uani 1 1 d . . . . .
F06T F 0.0864(10) 0.4499(13) 0.9643(4) 0.425 Uani 1 1 d . . . . .
F06U F 0.0119(6) 0.3801(18) 0.4632(9) 0.494 Uani 1 1 d . . . . .
F06V F -0.0671(15) 0.1665(9) 0.5749(4) 0.363 Uani 1 1 d . . . . .
F06W F -0.0222(17) 0.3116(6) 0.4789(10) 0.431 Uani 1 1 d . . . . .
F06Y F 0.5336(15) 0.1998(10) 0.9690(6) 0.384 Uani 1 1 d . . . . .
F06Z F 0.5640(15) 0.1124(7) 0.9345(5) 0.346 Uani 1 1 d . . . . .
F070 F -0.101(2) 0.1753(9) 1.0726(7) 0.532 Uani 1 1 d . . . . .
F071 F 0.0188(6) 0.2176(13) 1.1001(6) 0.359 Uani 1 1 d . . . . .
F6 F 0.5479(14) 0.2295(8) 0.8902(8) 0.347 Uani 1 1 d . . . . .
F11 F -0.0543(19) 0.2912(6) 1.1172(6) 0.420 Uani 1 1 d . . . . .
F12 F 0.156(2) 0.5152(7) 1.0246(5) 0.466 Uani 1 1 d . . . . .
F13 F 0.1839(14) 0.4706(10) 0.9571(5) 0.341 Uani 1 1 d . . . . .
C1 C -0.2246(4) 0.2989(3) 0.7442(5) 0.085 Uani 1 1 d . . . . .
F7 F 0.0165(6) 0.1121(10) 0.5389(6) 0.297 Uani 1 1 d . . . . .
F0AA F 0.2143(13) 0.1083(9) 1.0304(6) 0.349 Uani 1 1 d . . . . .
F15 F -0.0102(11) 0.1847(6) 0.5255(10) 0.359 Uani 1 1 d . . . . .
F19 F -0.0203(13) 0.0864(10) 0.4708(6) 0.444 Uani 1 1 d . . . . .
F20 F 0.2438(14) 0.0149(10) 1.0330(8) 0.373 Uani 1 1 d . . . . .
F1 F -0.1181(10) 0.3346(10) 0.5141(12) 0.491 Uani 1 1 d . . . . .
F2 F -0.1050(13) 0.4308(6) 0.4709(7) 0.321 Uani 1 1 d . . . . .
F3 F -0.0798(10) 0.3359(11) 0.4239(6) 0.347 Uani 1 1 d . . . . .
F1AA F -0.026(2) 0.2088(7) 0.8783(10) 0.503 Uani 1 1 d . . . . .
F5 F 0.2186(12) 0.4515(10) 1.0421(4) 0.356 Uani 1 1 d . . . . .
F8 F -0.1176(10) 0.1633(16) 0.4827(11) 0.533 Uani 1 1 d . . . . .
F9 F 0.537(2) 0.3022(8) 1.0319(5) 0.463 Uani 1 1 d . . . . .
F10 F -0.1004(16) 0.0725(9) 0.5239(11) 0.418 Uani 1 1 d . . . . .
F3AA F 0.1184(17) 0.0435(9) 1.0387(5) 0.461 Uani 1 1 d . . . . .
F14 F 0.1025(16) 0.4138(10) 1.0420(7) 0.384 Uani 1 1 d . . . . .
F17 F 0.5271(13) 0.2737(7) 1.1160(8) 0.325 Uani 1 1 d . . . . .
F18 F -0.0289(12) 0.4043(9) 0.5339(5) 0.353 Uani 1 1 d . . . . .
F2AA F 0.190(3) 0.3853(8) 0.9743(9) 0.566 Uani 1 1 d . . . . .
F5AA F 0.6400(13) 0.1892(13) 0.9229(8) 0.384 Uani 1 1 d . . . . .
F4AA F 0.4413(14) 0.3404(11) 1.0915(8) 0.353 Uani 1 1 d . . . . .
F6AA F -0.0330(13) 0.2593(7) 0.9646(5) 0.307 Uani 1 1 d . . . . .
F4 F 0.0596(10) 0.2815(9) 0.9031(7) 0.303 Uani 1 1 d . . . . .
F8AA F 0.5320(13) 0.3901(7) 1.0671(6) 0.305 Uani 1 1 d . . . . .
F7AA F -0.0467(17) 0.3391(8) 0.9302(7) 0.359 Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P001 F005 1.597(5) . ?
P001 F006 1.596(5) . ?
P001 F008 1.612(5) . ?
P001 F00G 1.585(5) . ?
P001 F00L 1.608(6) . ?
P001 F00P 1.597(6) . ?
P002 F004 1.602(5) . ?
P002 F007 1.601(5) . ?
P002 F009 1.599(5) . ?
P002 F00E 1.579(5) . ?
P002 F00F 1.573(5) . ?
P002 F00S 1.588(5) . ?
P003 F026 1.573(8) . ?
P003 F02C 1.653(8) . ?
P003 F05U 1.538(9) . ?
P003 F05W 1.486(7) . ?
P003 F063 1.553(9) . ?
P003 F067 1.537(8) . ?
O00A C03D 1.206(8) . ?
O00B C02A 1.217(9) . ?
O2 C02K 1.220(8) . ?
O00D C034 1.227(8) . ?
O00H C050 1.250(9) . ?
P00I F057 1.531(8) . ?
P00I F06L 1.502(11) . ?
P00I F070 1.428(16) . ?
P00I F071 1.455(12) . ?
P00I F11 1.423(13) . ?
N00J N00W 1.396(8) . ?
N00J C03F 1.226(9) . ?
O00K C040 1.204(9) . ?
N00M C027 1.333(9) . ?
N00M C048 1.387(9) . ?
N00M C054 1.487(9) . ?
N00N C01O 1.352(9) . ?
N00N C03W 1.513(8) . ?
N00N C04L 1.345(9) . ?
N00O N014 1.363(8) . ?
N00O C02U 1.295(10) . ?
N00Q C02P 1.309(9) . ?
N00Q C052 1.510(9) . ?
N00Q C058 1.382(9) . ?
N00R N01B 1.361(8) . ?
N00R C03H 1.295(9) . ?
N00T C02Y 1.332(9) . ?
N00T C03J 1.363(9) . ?
N00T C03M 1.477(9) . ?
N00U H00U 0.8800 . ?
N00U N00Z 1.402(8) . ?
N00U C03D 1.375(9) . ?
N00V C038 1.322(10) . ?
N00V C04T 1.517(9) . ?
N00V C05D 1.319(9) . ?
N00W H00W 0.8800 . ?
N00W C02A 1.306(10) . ?
P00X F05M 1.487(9) . ?
P00X F065 1.508(11) . ?
P00X F06Y 1.594(14) . ?
P00X F06Z 1.441(13) . ?
P00X F6 1.598(15) . ?
P00X F5AA 1.50(2) . ?
O00Y C1 1.197(12) . ?
N00Z C043 1.265(9) . ?
N010 C03P 1.362(10) . ?
N010 C04Z 1.321(10) . ?
N010 C05O 1.496(10) . ?
N011 C042 1.355(9) . ?
N011 C04C 1.298(9) . ?
N011 C056 1.503(9) . ?
C012 C018 1.501(9) . ?
C012 C01J 1.381(9) . ?
C012 C02S 1.392(10) . ?
N013 C03A 1.355(9) . ?
N013 C046 1.335(10) . ?
N013 C05B 1.530(8) . ?
N014 H014 0.8800 . ?
N014 C02K 1.376(9) . ?
N015 H015 0.8800 . ?
N015 N01F 1.382(9) . ?
N015 C050 1.352(10) . ?
C016 C01N 1.434(10) . ?
C016 C02M 1.411(10) . ?
C016 C02N 1.461(9) . ?
N017 N019 1.368(8) . ?
N017 C02Q 1.303(9) . ?
C018 C02W 1.377(9) . ?
C018 C03Y 1.343(10) . ?
N019 H019 0.8800 . ?
N019 C040 1.399(9) . ?
C01A C01V 1.503(10) . ?
C01A C02V 1.395(10) . ?
C01A C03C 1.332(10) . ?
N01B H01B 0.8800 . ?
N01B C034 1.392(9) . ?
C01C H01C 0.9500 . ?
C01C C01S 1.391(11) . ?
C01C C01X 1.395(10) . ?
N01D N01Z 1.396(9) . ?
N01D C05H 1.257(10) . ?
N01E N02R 1.379(8) . ?
N01E C055 1.281(10) . ?
N01F C04H 1.300(10) . ?
C01G C020 1.360(10) . ?
C01G C025 1.492(9) . ?
C01G C04V 1.419(10) . ?
O01H C05T 1.242(13) . ?
P01I F064 1.467(10) . ?
P01I F06O 1.575(17) . ?
P01I F9 1.515(13) . ?
P01I F17 1.572(17) . ?
P01I F4AA 1.64(2) . ?
P01I F8AA 1.507(15) . ?
C01J H01J 0.9500 . ?
C01J C01K 1.386(9) . ?
C01K H01K 0.9500 . ?
C01K C01L 1.384(10) . ?
C01L C03F 1.472(9) . ?
C01L C03I 1.384(10) . ?
C01M C03O 1.410(12) . ?
C01M C03U 1.399(10) . ?
C01M C055 1.440(10) . ?
C01N H01N 0.9500 . ?
C01N C01W 1.374(10) . ?
C01O H01O 0.9500 . ?
C01O C02W 1.379(10) . ?
C01P H01P 0.9500 . ?
C01P C027 1.365(9) . ?
C01P C02N 1.393(9) . ?
C01Q H01Q 0.9500 . ?
C01Q C01R 1.362(9) . ?
C01Q C029 1.389(10) . ?
C01R C028 1.492(9) . ?
C01R C05J 1.382(10) . ?
C01S C043 1.442(11) . ?
C01S C04R 1.424(12) . ?
C01T C024 1.414(11) . ?
C01T C03Q 1.361(11) . ?
C01T C04T 1.501(10) . ?
C01U C01W 1.407(10) . ?
C01U C02Q 1.446(10) . ?
C01U C037 1.393(11) . ?
C01V C02D 1.398(10) . ?
C01V C04F 1.398(10) . ?
C01W H01W 0.9500 . ?
C01X H01X 0.9500 . ?
C01X C023 1.412(10) . ?
P01Y F05V 1.446(8) . ?
P01Y F06E 1.396(14) . ?
P01Y F1AA 1.493(14) . ?
P01Y F6AA 1.703(13) . ?
P01Y F4 1.669(18) . ?
P01Y F7AA 1.510(16) . ?
N01Z H01Z 0.8800 . ?
N01Z C1 1.373(11) . ?
C020 H020 0.9500 . ?
C020 C03U 1.441(10) . ?
C021 H021 0.9500 . ?
C021 C02B 1.405(11) . ?
C021 C03X 1.390(11) . ?
C022 C031 1.390(11) . ?
C022 C03B 1.392(11) . ?
C022 C052 1.533(10) . ?
C023 C04B 1.474(10) . ?
C023 C04Y 1.409(11) . ?
C024 H024 0.9500 . ?
C024 C03N 1.409(10) . ?
C025 C03R 1.383(10) . ?
C025 C04E 1.388(10) . ?
C027 H027 0.9500 . ?
C028 C035 1.360(9) . ?
C028 C04P 1.377(10) . ?
C029 H029 0.9500 . ?
C029 C02J 1.356(10) . ?
C02A C05C 1.541(10) . ?
C02B H02B 0.9500 . ?
C02B C03T 1.370(11) . ?
C02D H02D 0.9500 . ?
C02D C032 1.372(10) . ?
C02E H02E 0.9500 . ?
C02E C02F 1.428(10) . ?
C02E C02G 1.344(10) . ?
C02F C02L 1.478(10) . ?
C02F C05A 1.383(10) . ?
C02G H02G 0.9500 . ?
C02G C033 1.353(10) . ?
C02H C02O 1.404(10) . ?
C02H C036 1.493(9) . ?
C02H C03K 1.388(10) . ?
C02I H02I 0.9500 . ?
C02I C036 1.414(10) . ?
C02I C04G 1.379(10) . ?
C02J C02U 1.457(11) . ?
C02J C05E 1.395(10) . ?
C02K C05Q 1.496(11) . ?
C02L C03G 1.399(10) . ?
C02L C04I 1.406(11) . ?
C02M H02M 0.9500 . ?
C02M C037 1.370(11) . ?
C02N C04N 1.380(10) . ?
C02O H02O 0.9500 . ?
C02O C03J 1.340(10) . ?
C02P H02P 0.9500 . ?
C02P C035 1.402(10) . ?
C02Q H02Q 0.9500 . ?
N02R H02R 0.8800 . ?
N02R C05T 1.359(11) . ?
C02S H02S 0.9500 . ?
C02S C03I 1.416(11) . ?
C02T C03M 1.487(10) . ?
C02T C03N 1.352(10) . ?
C02T C03Z 1.416(11) . ?
C02U H02U 0.9500 . ?
C02V H02V 0.9500 . ?
C02V C04Z 1.419(11) . ?
C02W H02W 0.9500 . ?
C02X C03S 1.439(11) . ?
C02X C04G 1.375(10) . ?
C02X C04H 1.457(10) . ?
C02Y H02Y 0.9500 . ?
C02Y C03K 1.382(11) . ?
C02Z C03E 1.421(11) . ?
C02Z C03W 1.517(11) . ?
C02Z C041 1.372(11) . ?
C030 C049 1.427(12) . ?
C030 C04D 1.314(11) . ?
C030 C05B 1.532(10) . ?
C031 H031 0.9500 . ?
C031 C047 1.369(11) . ?
C032 H032 0.9500 . ?
C032 C04K 1.390(10) . ?
C033 C03H 1.479(11) . ?
C033 C04O 1.416(10) . ?
C034 C05K 1.485(11) . ?
C035 H035 0.9500 . ?
C036 C04J 1.327(10) . ?
C037 H037 0.9500 . ?
C038 H038 0.9500 . ?
C038 C04S 1.381(11) . ?
C039 C03V 1.411(11) . ?
C039 C047 1.366(11) . ?
C039 C05O 1.546(10) . ?
C03A H03C 0.9500 . ?
C03A C04E 1.358(10) . ?
C03B H03H 0.9500 . ?
C03B C03V 1.394(10) . ?
C03C H03L 0.9500 . ?
C03C C03P 1.395(11) . ?
C03D C04U 1.486(11) . ?
C03E H03E 0.9500 . ?
C03E C049 1.318(11) . ?
C03F H03F 0.9500 . ?
C03G H03M 0.9500 . ?
C03G C04C 1.366(11) . ?
C03H H03T 0.9500 . ?
C03I H03I 0.9500 . ?
C03J H03J 0.9500 . ?
C03K H03K 0.9500 . ?
C03L H03W 0.9500 . ?
C03L C03T 1.431(11) . ?
C03L C04M 1.369(11) . ?
C03M H03A 0.9900 . ?
C03M H03B 0.9900 . ?
C03N H03N 0.9500 . ?
C03O H03O 0.9500 . ?
C03O C04V 1.364(11) . ?
C03P H03P 0.9500 . ?
C03Q H03Q 0.9500 . ?
C03Q C03Z 1.411(11) . ?
C03R H03R 0.9500 . ?
C03R C046 1.354(10) . ?
C03S H03S 0.9500 . ?
C03S C04J 1.330(10) . ?
C03T C054 1.537(11) . ?
C03U H03U 0.9500 . ?
C03V H03V 0.9500 . ?
C03W H03D 0.9900 . ?
C03W H03G 0.9900 . ?
C03X C04M 1.365(11) . ?
C03X C056 1.540(11) . ?
C03Y H03Y 0.9500 . ?
C03Y C04L 1.394(10) . ?
C03Z H03Z 0.9500 . ?
C040 C05X 1.517(12) . ?
C041 H041 0.9500 . ?
C041 C04D 1.418(11) . ?
C042 H042 0.9500 . ?
C042 C04I 1.399(10) . ?
C043 H043 0.9500 . ?
C044 H04A 0.9900 . ?
C044 H04B 0.9900 . ?
C044 C050 1.458(11) . ?
C044 C05P 1.538(10) . ?
C045 H04Q 0.9900 . ?
C045 H04T 0.9900 . ?
C045 C05G 1.520(11) . ?
C045 C05Q 1.525(12) . ?
C046 H046 0.9500 . ?
C047 H047 0.9500 . ?
C048 H048 0.9500 . ?
C048 C04N 1.326(11) . ?
C049 H049 0.9500 . ?
C04A H04X 0.9900 . ?
C04A H04 0.9900 . ?
C04A C059 1.498(10) . ?
C04A C05K 1.508(10) . ?
C04B C04S 1.371(10) . ?
C04B C053 1.402(12) . ?
C04C H0AA 0.9500 . ?
C04D H04L 0.9500 . ?
C04E H04M 0.9500 . ?
C04F H04U 0.9500 . ?
C04F C05I 1.381(12) . ?
C04G H04G 0.9500 . ?
C04H H04H 0.9500 . ?
C04I H1AA 0.9500 . ?
C04J H04J 0.9500 . ?
C04K C05H 1.508(11) . ?
C04K C05I 1.348(11) . ?
C04L H04N 0.9500 . ?
C04M H2AA 0.9500 . ?
C04N H3AA 0.9500 . ?
C04O H4AA 0.9500 . ?
C04O C05A 1.336(11) . ?
C04P H04W 0.9500 . ?
C04P C058 1.379(11) . ?
P04Q F06U 1.328(14) . ?
P04Q F06W 1.462(15) . ?
P04Q F1 1.76(2) . ?
P04Q F2 1.650(17) . ?
P04Q F3 1.620(15) . ?
P04Q F18 1.506(12) . ?
C04R H04R 0.9500 . ?
C04R C04Y 1.390(12) . ?
C04S H04S 0.9500 . ?
C04T H04C 0.9900 . ?
C04T H04D 0.9900 . ?
C04U H04E 0.9900 . ?
C04U H04F 0.9900 . ?
C04U C05R 1.487(11) . ?
C04V H04V 0.9500 . ?
C04W H04I 0.9900 . ?
C04W H04K 0.9900 . ?
C04W C05P 1.514(11) . ?
C04W C05R 1.552(10) . ?
C04X H04O 0.9900 . ?
C04X H04P 0.9900 . ?
C04X C05F 1.531(11) . ?
C04X C05Y 1.465(12) . ?
C04Y H04Y 0.9500 . ?
C04Z H04Z 0.9500 . ?
P051 F06H 1.593(16) . ?
P051 F06P 1.601(19) . ?
P051 F06S 1.467(12) . ?
P051 F0AA 1.515(14) . ?
P051 F20 1.567(19) . ?
P051 F3AA 1.71(2) . ?
C052 H05N 0.9900 . ?
C052 H05O 0.9900 . ?
C053 H053 0.9500 . ?
C053 C05D 1.421(11) . ?
C054 H05Z 0.9900 . ?
C054 H 0.9900 . ?
C055 H055 0.9500 . ?
C056 H05 0.9900 . ?
C056 HA 0.9900 . ?
C058 H058 0.9500 . ?
C059 H5AA 0.9900 . ?
C059 HB 0.9900 . ?
C059 C05S 1.502(11) . ?
C05A H6AA 0.9500 . ?
C05B H05F 0.9900 . ?
C05B H05G 0.9900 . ?
C05C H05H 0.9900 . ?
C05C H05I 0.9900 . ?
C05C C05F 1.463(12) . ?
C05D H05D 0.9500 . ?
C05E H05P 0.9500 . ?
C05E C05J 1.373(11) . ?
C05F H05J 0.9900 . ?
C05F H05K 0.9900 . ?
C05G H05Q 0.9900 . ?
C05G H05R 0.9900 . ?
C05G C061 1.535(12) . ?
C05H H05S 0.9500 . ?
C05I H05T 0.9500 . ?
C05J H05U 0.9500 . ?
C05K H7AA 0.9900 . ?
C05K HC 0.9900 . ?
P05L F06T 1.663(17) . ?
P05L F12 1.492(15) . ?
P05L F13 1.386(18) . ?
P05L F5 1.473(19) . ?
P05L F14 1.81(2) . ?
P05L F2AA 1.56(2) . ?
P05N F06V 1.613(14) . ?
P05N F7 1.422(14) . ?
P05N F15 1.485(14) . ?
P05N F19 1.523(15) . ?
P05N F8 1.77(3) . ?
P05N F10 1.514(17) . ?
C05O H05V 0.9900 . ?
C05O H05W 0.9900 . ?
C05P H05A 0.9900 . ?
C05P H05B 0.9900 . ?
C05Q H05X 0.9900 . ?
C05Q H05Y 0.9900 . ?
C05R H05C 0.9900 . ?
C05R H05E 0.9900 . ?
C05S H8AA 0.9900 . ?
C05S HD 0.9900 . ?
C05S C05X 1.512(10) . ?
C05T C060 1.523(14) . ?
C05X H9AA 0.9900 . ?
C05X HE 0.9900 . ?
C05Y H05L 0.9900 . ?
C05Y H05M 0.9900 . ?
C05Y C060 1.531(11) . ?
C060 H06A 0.9900 . ?
C060 H06B 0.9900 . ?
C061 H06C 0.9900 . ?
C061 H06D 0.9900 . ?
C061 C06A 1.545(11) . ?
C062 H06G 0.9800 . ?
C062 H06H 0.9800 . ?
C062 H06I 0.9800 . ?
C062 C066 1.40(3) . ?
C066 N068 1.30(3) . ?
C06A H06E 0.9900 . ?
C06A H06F 0.9900 . ?
C06A C1 1.501(14) . ?
F06E F7AA 1.77(3) . ?
F06U F06W 1.76(3) . ?
F06V F15 1.77(3) . ?
F7 F15 1.77(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F005 P001 F008 90.4(3) . . ?
F005 P001 F00L 179.3(3) . . ?
F006 P001 F005 89.7(3) . . ?
F006 P001 F008 89.2(3) . . ?
F006 P001 F00L 90.2(3) . . ?
F006 P001 F00P 177.9(3) . . ?
F00G P001 F005 89.9(3) . . ?
F00G P001 F006 90.7(3) . . ?
F00G P001 F008 179.7(3) . . ?
F00G P001 F00L 90.8(3) . . ?
F00G P001 F00P 90.1(3) . . ?
F00L P001 F008 89.0(3) . . ?
F00P P001 F005 88.4(3) . . ?
F00P P001 F008 90.0(3) . . ?
F00P P001 F00L 91.7(4) . . ?
F007 P002 F004 88.8(3) . . ?
F009 P002 F004 90.0(2) . . ?
F009 P002 F007 90.7(3) . . ?
F00E P002 F004 90.1(3) . . ?
F00E P002 F007 90.0(3) . . ?
F00E P002 F009 179.3(3) . . ?
F00E P002 F00S 91.8(3) . . ?
F00F P002 F004 89.1(3) . . ?
F00F P002 F007 177.9(3) . . ?
F00F P002 F009 89.5(3) . . ?
F00F P002 F00E 89.8(3) . . ?
F00F P002 F00S 91.7(3) . . ?
F00S P002 F004 178.0(3) . . ?
F00S P002 F007 90.4(3) . . ?
F00S P002 F009 88.1(3) . . ?
F026 P003 F02C 178.0(5) . . ?
F05U P003 F026 92.3(6) . . ?
F05U P003 F02C 88.0(6) . . ?
F05U P003 F063 173.1(8) . . ?
F05W P003 F026 88.8(6) . . ?
F05W P003 F02C 89.2(6) . . ?
F05W P003 F05U 83.1(9) . . ?
F05W P003 F063 97.8(9) . . ?
F05W P003 F067 178.7(9) . . ?
F063 P003 F026 94.6(6) . . ?
F063 P003 F02C 85.2(6) . . ?
F067 P003 F026 90.4(6) . . ?
F067 P003 F02C 91.5(6) . . ?
F067 P003 F05U 98.0(9) . . ?
F067 P003 F063 81.2(8) . . ?
F06L P00I F057 176.1(9) . . ?
F070 P00I F057 93.6(8) . . ?
F070 P00I F06L 86.0(9) . . ?
F070 P00I F071 115(2) . . ?
F071 P00I F057 84.6(8) . . ?
F071 P00I F06L 92.0(10) . . ?
F11 P00I F057 87.0(8) . . ?
F11 P00I F06L 95.2(9) . . ?
F11 P00I F070 151(2) . . ?
F11 P00I F071 93.9(18) . . ?
C03F N00J N00W 117.4(7) . . ?
C027 N00M C048 120.5(6) . . ?
C027 N00M C054 118.4(6) . . ?
C048 N00M C054 121.1(7) . . ?
C01O N00N C03W 119.6(6) . . ?
C04L N00N C01O 120.9(6) . . ?
C04L N00N C03W 119.3(7) . . ?
C02U N00O N014 115.0(7) . . ?
C02P N00Q C052 120.8(6) . . ?
C02P N00Q C058 121.6(6) . . ?
C058 N00Q C052 117.5(7) . . ?
C03H N00R N01B 114.9(7) . . ?
C02Y N00T C03J 118.7(6) . . ?
C02Y N00T C03M 120.4(6) . . ?
C03J N00T C03M 120.8(6) . . ?
N00Z N00U H00U 120.2 . . ?
C03D N00U H00U 120.2 . . ?
C03D N00U N00Z 119.6(6) . . ?
C038 N00V C04T 119.6(7) . . ?
C05D N00V C038 122.3(7) . . ?
C05D N00V C04T 118.0(7) . . ?
N00J N00W H00W 119.3 . . ?
C02A N00W N00J 121.5(7) . . ?
C02A N00W H00W 119.3 . . ?
F05M P00X F065 86.1(7) . . ?
F05M P00X F06Y 163.1(11) . . ?
F05M P00X F6 87.4(9) . . ?
F05M P00X F5AA 101.0(11) . . ?
F065 P00X F06Y 77.0(11) . . ?
F065 P00X F6 84.2(12) . . ?
F06Y P00X F6 91.5(13) . . ?
F06Z P00X F05M 93.1(9) . . ?
F06Z P00X F065 88.3(12) . . ?
F06Z P00X F06Y 85.9(12) . . ?
F06Z P00X F6 172.5(15) . . ?
F06Z P00X F5AA 100.2(16) . . ?
F5AA P00X F065 168.4(14) . . ?
F5AA P00X F06Y 95.8(12) . . ?
F5AA P00X F6 87.0(14) . . ?
C043 N00Z N00U 117.4(7) . . ?
C03P N010 C05O 119.8(7) . . ?
C04Z N010 C03P 121.6(7) . . ?
C04Z N010 C05O 118.2(7) . . ?
C042 N011 C056 116.8(7) . . ?
C04C N011 C042 121.5(6) . . ?
C04C N011 C056 121.7(6) . . ?
C01J C012 C018 121.5(6) . . ?
C01J C012 C02S 117.2(6) . . ?
C02S C012 C018 121.2(6) . . ?
C03A N013 C05B 119.4(6) . . ?
C046 N013 C03A 121.2(6) . . ?
C046 N013 C05B 119.4(7) . . ?
N00O N014 H014 119.6 . . ?
N00O N014 C02K 120.8(7) . . ?
C02K N014 H014 119.6 . . ?
N01F N015 H015 119.9 . . ?
C050 N015 H015 119.9 . . ?
C050 N015 N01F 120.2(7) . . ?
C01N C016 C02N 118.4(5) . . ?
C02M C016 C01N 118.1(6) . . ?
C02M C016 C02N 123.4(6) . . ?
C02Q N017 N019 113.4(7) . . ?
C02W C018 C012 122.2(7) . . ?
C03Y C018 C012 121.1(6) . . ?
C03Y C018 C02W 116.6(6) . . ?
N017 N019 H019 120.3 . . ?
N017 N019 C040 119.4(7) . . ?
C040 N019 H019 120.3 . . ?
C02V C01A C01V 118.0(7) . . ?
C03C C01A C01V 120.8(7) . . ?
C03C C01A C02V 121.1(7) . . ?
N00R N01B H01B 120.7 . . ?
N00R N01B C034 118.7(6) . . ?
C034 N01B H01B 120.7 . . ?
C01S C01C H01C 120.0 . . ?
C01S C01C C01X 120.0(7) . . ?
C01X C01C H01C 120.0 . . ?
C05H N01D N01Z 114.1(8) . . ?
C055 N01E N02R 114.0(8) . . ?
C04H N01F N015 113.4(7) . . ?
C020 C01G C025 121.1(6) . . ?
C020 C01G C04V 119.1(7) . . ?
C04V C01G C025 119.4(7) . . ?
F064 P01I F06O 86.3(8) . . ?
F064 P01I F9 164.9(15) . . ?
F064 P01I F17 87.1(9) . . ?
F064 P01I F4AA 91.8(10) . . ?
F064 P01I F8AA 88.0(9) . . ?
F06O P01I F4AA 164.8(14) . . ?
F9 P01I F06O 79.9(15) . . ?
F9 P01I F17 101.9(12) . . ?
F9 P01I F4AA 99.8(17) . . ?
F17 P01I F06O 103.0(14) . . ?
F17 P01I F4AA 92.0(13) . . ?
F8AA P01I F06O 78.5(13) . . ?
F8AA P01I F9 83.2(10) . . ?
F8AA P01I F17 174.8(11) . . ?
F8AA P01I F4AA 86.4(13) . . ?
C012 C01J H01J 118.8 . . ?
C012 C01J C01K 122.3(7) . . ?
C01K C01J H01J 118.8 . . ?
C01J C01K H01K 120.2 . . ?
C01L C01K C01J 119.6(6) . . ?
C01L C01K H01K 120.2 . . ?
C01K C01L C03F 121.0(6) . . ?
C01K C01L C03I 120.3(6) . . ?
C03I C01L C03F 118.7(7) . . ?
C03O C01M C055 123.8(7) . . ?
C03U C01M C03O 118.3(7) . . ?
C03U C01M C055 117.9(8) . . ?
C016 C01N H01N 120.2 . . ?
C01W C01N C016 119.7(6) . . ?
C01W C01N H01N 120.2 . . ?
N00N C01O H01O 120.2 . . ?
N00N C01O C02W 119.7(6) . . ?
C02W C01O H01O 120.2 . . ?
C027 C01P H01P 119.5 . . ?
C027 C01P C02N 121.0(7) . . ?
C02N C01P H01P 119.5 . . ?
C01R C01Q H01Q 119.3 . . ?
C01R C01Q C029 121.5(7) . . ?
C029 C01Q H01Q 119.3 . . ?
C01Q C01R C028 122.9(7) . . ?
C01Q C01R C05J 117.9(7) . . ?
C05J C01R C028 119.0(6) . . ?
C01C C01S C043 122.2(7) . . ?
C01C C01S C04R 119.1(7) . . ?
C04R C01S C043 118.6(8) . . ?
C024 C01T C04T 117.5(8) . . ?
C03Q C01T C024 121.0(7) . . ?
C03Q C01T C04T 121.3(7) . . ?
C01W C01U C02Q 117.6(7) . . ?
C037 C01U C01W 119.4(6) . . ?
C037 C01U C02Q 123.0(6) . . ?
C02D C01V C01A 120.7(6) . . ?
C04F C01V C01A 120.1(8) . . ?
C04F C01V C02D 119.1(7) . . ?
C01N C01W C01U 121.0(7) . . ?
C01N C01W H01W 119.5 . . ?
C01U C01W H01W 119.5 . . ?
C01C C01X H01X 119.6 . . ?
C01C C01X C023 120.8(7) . . ?
C023 C01X H01X 119.6 . . ?
F05V P01Y F1AA 87.6(12) . . ?
F05V P01Y F6AA 171.3(11) . . ?
F05V P01Y F4 94.7(9) . . ?
F05V P01Y F7AA 94.5(9) . . ?
F06E P01Y F05V 94.2(8) . . ?
F06E P01Y F1AA 98(2) . . ?
F06E P01Y F6AA 77.1(10) . . ?
F06E P01Y F4 168.1(14) . . ?
F06E P01Y F7AA 74.8(15) . . ?
F1AA P01Y F6AA 93.8(12) . . ?
F1AA P01Y F4 90.7(19) . . ?
F1AA P01Y F7AA 172(2) . . ?
F4 P01Y F6AA 93.9(11) . . ?
F7AA P01Y F6AA 83.0(9) . . ?
F7AA P01Y F4 96.6(14) . . ?
N01D N01Z H01Z 119.4 . . ?
C1 N01Z N01D 121.2(8) . . ?
C1 N01Z H01Z 119.4 . . ?
C01G C020 H020 118.6 . . ?
C01G C020 C03U 122.8(7) . . ?
C03U C020 H020 118.6 . . ?
C02B C021 H021 120.1 . . ?
C03X C021 H021 120.1 . . ?
C03X C021 C02B 119.8(8) . . ?
C031 C022 C03B 120.1(7) . . ?
C031 C022 C052 121.9(7) . . ?
C03B C022 C052 117.8(8) . . ?
C01X C023 C04B 120.6(8) . . ?
C04Y C023 C01X 119.6(7) . . ?
C04Y C023 C04B 119.6(7) . . ?
C01T C024 H024 121.7 . . ?
C03N C024 C01T 116.6(7) . . ?
C03N C024 H024 121.7 . . ?
C03R C025 C01G 123.3(6) . . ?
C03R C025 C04E 117.0(6) . . ?
C04E C025 C01G 119.7(7) . . ?
N00M C027 C01P 120.2(6) . . ?
N00M C027 H027 119.9 . . ?
C01P C027 H027 119.9 . . ?
C035 C028 C01R 124.2(7) . . ?
C035 C028 C04P 117.2(6) . . ?
C04P C028 C01R 118.4(6) . . ?
C01Q C029 H029 119.3 . . ?
C02J C029 C01Q 121.4(6) . . ?
C02J C029 H029 119.3 . . ?
O00B C02A N00W 124.5(6) . . ?
O00B C02A C05C 120.3(7) . . ?
N00W C02A C05C 115.2(8) . . ?
C021 C02B H02B 120.4 . . ?
C03T C02B C021 119.2(8) . . ?
C03T C02B H02B 120.4 . . ?
C01V C02D H02D 119.9 . . ?
C032 C02D C01V 120.2(7) . . ?
C032 C02D H02D 119.9 . . ?
C02F C02E H02E 119.3 . . ?
C02G C02E H02E 119.3 . . ?
C02G C02E C02F 121.4(8) . . ?
C02E C02F C02L 121.1(7) . . ?
C05A C02F C02E 116.0(6) . . ?
C05A C02F C02L 122.8(6) . . ?
C02E C02G H02G 119.4 . . ?
C02E C02G C033 121.2(7) . . ?
C033 C02G H02G 119.4 . . ?
C02O C02H C036 122.3(6) . . ?
C03K C02H C02O 116.6(7) . . ?
C03K C02H C036 121.1(6) . . ?
C036 C02I H02I 119.5 . . ?
C04G C02I H02I 119.5 . . ?
C04G C02I C036 121.0(7) . . ?
C029 C02J C02U 124.3(7) . . ?
C029 C02J C05E 116.9(7) . . ?
C05E C02J C02U 118.7(8) . . ?
O2 C02K N014 121.7(7) . . ?
O2 C02K C05Q 125.7(7) . . ?
N014 C02K C05Q 112.6(7) . . ?
C03G C02L C02F 121.3(7) . . ?
C03G C02L C04I 117.6(7) . . ?
C04I C02L C02F 120.8(6) . . ?
C016 C02M H02M 119.4 . . ?
C037 C02M C016 121.2(8) . . ?
C037 C02M H02M 119.4 . . ?
C01P C02N C016 121.7(6) . . ?
C04N C02N C016 121.9(6) . . ?
C04N C02N C01P 116.2(6) . . ?
C02H C02O H02O 119.6 . . ?
C03J C02O C02H 120.8(7) . . ?
C03J C02O H02O 119.6 . . ?
N00Q C02P H02P 120.0 . . ?
N00Q C02P C035 120.1(7) . . ?
C035 C02P H02P 120.0 . . ?
N017 C02Q C01U 121.7(8) . . ?
N017 C02Q H02Q 119.2 . . ?
C01U C02Q H02Q 119.1 . . ?
N01E N02R H02R 119.8 . . ?
C05T N02R N01E 120.3(8) . . ?
C05T N02R H02R 119.9 . . ?
C012 C02S H02S 119.2 . . ?
C012 C02S C03I 121.7(7) . . ?
C03I C02S H02S 119.2 . . ?
C03N C02T C03M 120.5(6) . . ?
C03N C02T C03Z 119.1(7) . . ?
C03Z C02T C03M 119.7(7) . . ?
N00O C02U C02J 117.7(8) . . ?
N00O C02U H02U 121.1 . . ?
C02J C02U H02U 121.1 . . ?
C01A C02V H02V 121.5 . . ?
C01A C02V C04Z 117.0(8) . . ?
C04Z C02V H02V 121.5 . . ?
C018 C02W C01O 121.3(8) . . ?
C018 C02W H02W 119.3 . . ?
C01O C02W H02W 119.3 . . ?
C03S C02X C04H 123.3(7) . . ?
C04G C02X C03S 118.1(7) . . ?
C04G C02X C04H 118.5(8) . . ?
N00T C02Y H02Y 119.2 . . ?
N00T C02Y C03K 121.6(7) . . ?
C03K C02Y H02Y 119.2 . . ?
C03E C02Z C03W 120.2(7) . . ?
C041 C02Z C03E 120.9(7) . . ?
C041 C02Z C03W 118.7(8) . . ?
C049 C030 C05B 120.1(8) . . ?
C04D C030 C049 118.5(8) . . ?
C04D C030 C05B 121.4(8) . . ?
C022 C031 H031 120.0 . . ?
C047 C031 C022 120.0(8) . . ?
C047 C031 H031 120.0 . . ?
C02D C032 H032 120.2 . . ?
C02D C032 C04K 119.5(8) . . ?
C04K C032 H032 120.2 . . ?
C02G C033 C03H 122.7(6) . . ?
C02G C033 C04O 118.5(7) . . ?
C04O C033 C03H 118.6(7) . . ?
O00D C034 N01B 123.2(7) . . ?
O00D C034 C05K 123.8(6) . . ?
N01B C034 C05K 113.0(7) . . ?
C028 C035 C02P 121.0(7) . . ?
C028 C035 H035 119.5 . . ?
C02P C035 H035 119.5 . . ?
C02I C036 C02H 118.3(6) . . ?
C04J C036 C02H 124.8(7) . . ?
C04J C036 C02I 116.7(7) . . ?
C01U C037 H037 119.8 . . ?
C02M C037 C01U 120.5(7) . . ?
C02M C037 H037 119.8 . . ?
N00V C038 H038 119.3 . . ?
N00V C038 C04S 121.5(8) . . ?
C04S C038 H038 119.3 . . ?
C03V C039 C05O 119.5(7) . . ?
C047 C039 C03V 119.5(7) . . ?
C047 C039 C05O 121.0(8) . . ?
N013 C03A H03C 120.2 . . ?
N013 C03A C04E 119.5(7) . . ?
C04E C03A H03C 120.2 . . ?
C022 C03B H03H 120.3 . . ?
C022 C03B C03V 119.4(8) . . ?
C03V C03B H03H 120.3 . . ?
C01A C03C H03L 119.7 . . ?
C01A C03C C03P 120.6(8) . . ?
C03P C03C H03L 119.7 . . ?
O00A C03D N00U 122.1(7) . . ?
O00A C03D C04U 124.3(7) . . ?
N00U C03D C04U 113.5(7) . . ?
C02Z C03E H03E 120.6 . . ?
C049 C03E C02Z 118.7(8) . . ?
C049 C03E H03E 120.6 . . ?
N00J C03F C01L 120.6(8) . . ?
N00J C03F H03F 119.7 . . ?
C01L C03F H03F 119.7 . . ?
C02L C03G H03M 120.0 . . ?
C04C C03G C02L 119.9(8) . . ?
C04C C03G H03M 120.0 . . ?
N00R C03H C033 118.8(7) . . ?
N00R C03H H03T 120.6 . . ?
C033 C03H H03T 120.6 . . ?
C01L C03I C02S 118.6(8) . . ?
C01L C03I H03I 120.7 . . ?
C02S C03I H03I 120.7 . . ?
N00T C03J H03J 119.0 . . ?
C02O C03J N00T 121.9(7) . . ?
C02O C03J H03J 119.0 . . ?
C02H C03K H03K 119.9 . . ?
C02Y C03K C02H 120.2(7) . . ?
C02Y C03K H03K 119.9 . . ?
C03T C03L H03W 120.2 . . ?
C04M C03L H03W 120.2 . . ?
C04M C03L C03T 119.6(8) . . ?
N00T C03M C02T 109.4(6) . . ?
N00T C03M H03A 109.8 . . ?
N00T C03M H03B 109.8 . . ?
C02T C03M H03A 109.8 . . ?
C02T C03M H03B 109.8 . . ?
H03A C03M H03B 108.3 . . ?
C024 C03N H03N 118.2 . . ?
C02T C03N C024 123.5(7) . . ?
C02T C03N H03N 118.2 . . ?
C01M C03O H03O 118.2 . . ?
C04V C03O C01M 123.6(7) . . ?
C04V C03O H03O 118.2 . . ?
N010 C03P C03C 118.9(8) . . ?
N010 C03P H03P 120.6 . . ?
C03C C03P H03P 120.6 . . ?
C01T C03Q H03Q 119.4 . . ?
C01T C03Q C03Z 121.1(7) . . ?
C03Z C03Q H03Q 119.4 . . ?
C025 C03R H03R 119.4 . . ?
C046 C03R C025 121.3(7) . . ?
C046 C03R H03R 119.4 . . ?
C02X C03S H03S 120.8 . . ?
C04J C03S C02X 118.5(7) . . ?
C04J C03S H03S 120.8 . . ?
C02B C03T C03L 120.1(8) . . ?
C02B C03T C054 122.5(7) . . ?
C03L C03T C054 116.8(7) . . ?
C01M C03U C020 117.5(8) . . ?
C01M C03U H03U 121.3 . . ?
C020 C03U H03U 121.3 . . ?
C039 C03V H03V 120.2 . . ?
C03B C03V C039 119.6(7) . . ?
C03B C03V H03V 120.2 . . ?
N00N C03W C02Z 108.4(6) . . ?
N00N C03W H03D 110.0 . . ?
N00N C03W H03G 110.0 . . ?
C02Z C03W H03D 110.0 . . ?
C02Z C03W H03G 110.0 . . ?
H03D C03W H03G 108.4 . . ?
C021 C03X C056 118.8(8) . . ?
C04M C03X C021 121.1(7) . . ?
C04M C03X C056 119.9(8) . . ?
C018 C03Y H03Y 118.3 . . ?
C018 C03Y C04L 123.3(7) . . ?
C04L C03Y H03Y 118.3 . . ?
C02T C03Z H03Z 120.7 . . ?
C03Q C03Z C02T 118.5(8) . . ?
C03Q C03Z H03Z 120.7 . . ?
O00K C040 N019 122.8(7) . . ?
O00K C040 C05X 124.0(7) . . ?
N019 C040 C05X 113.2(8) . . ?
C02Z C041 H041 121.4 . . ?
C02Z C041 C04D 117.3(8) . . ?
C04D C041 H041 121.4 . . ?
N011 C042 H042 120.1 . . ?
N011 C042 C04I 119.7(8) . . ?
C04I C042 H042 120.1 . . ?
N00Z C043 C01S 120.5(8) . . ?
N00Z C043 H043 119.7 . . ?
C01S C043 H043 119.7 . . ?
H04A C044 H04B 107.9 . . ?
C050 C044 H04A 109.1 . . ?
C050 C044 H04B 109.1 . . ?
C050 C044 C05P 112.4(6) . . ?
C05P C044 H04A 109.1 . . ?
C05P C044 H04B 109.1 . . ?
H04Q C045 H04T 107.7 . . ?
C05G C045 H04Q 108.8 . . ?
C05G C045 H04T 108.8 . . ?
C05G C045 C05Q 113.9(7) . . ?
C05Q C045 H04Q 108.8 . . ?
C05Q C045 H04T 108.8 . . ?
N013 C046 C03R 120.1(8) . . ?
N013 C046 H046 120.0 . . ?
C03R C046 H046 120.0 . . ?
C031 C047 H047 119.3 . . ?
C039 C047 C031 121.3(8) . . ?
C039 C047 H047 119.3 . . ?
N00M C048 H048 120.5 . . ?
C04N C048 N00M 118.9(8) . . ?
C04N C048 H048 120.5 . . ?
C030 C049 H049 119.0 . . ?
C03E C049 C030 121.9(9) . . ?
C03E C049 H049 119.0 . . ?
H04X C04A H04 107.6 . . ?
C059 C04A H04X 108.6 . . ?
C059 C04A H04 108.6 . . ?
C059 C04A C05K 114.7(6) . . ?
C05K C04A H04X 108.6 . . ?
C05K C04A H04 108.6 . . ?
C04S C04B C023 124.0(8) . . ?
C04S C04B C053 115.0(7) . . ?
C053 C04B C023 120.9(7) . . ?
N011 C04C C03G 122.1(7) . . ?
N011 C04C H0AA 119.0 . . ?
C03G C04C H0AA 119.0 . . ?
C030 C04D C041 122.5(8) . . ?
C030 C04D H04L 118.8 . . ?
C041 C04D H04L 118.8 . . ?
C025 C04E H04M 119.5 . . ?
C03A C04E C025 121.0(8) . . ?
C03A C04E H04M 119.5 . . ?
C01V C04F H04U 120.3 . . ?
C05I C04F C01V 119.4(8) . . ?
C05I C04F H04U 120.3 . . ?
C02I C04G H04G 120.0 . . ?
C02X C04G C02I 120.0(7) . . ?
C02X C04G H04G 120.0 . . ?
N01F C04H C02X 122.7(8) . . ?
N01F C04H H04H 118.6 . . ?
C02X C04H H04H 118.6 . . ?
C02L C04I H1AA 120.5 . . ?
C042 C04I C02L 119.0(7) . . ?
C042 C04I H1AA 120.5 . . ?
C036 C04J C03S 125.6(8) . . ?
C036 C04J H04J 117.2 . . ?
C03S C04J H04J 117.2 . . ?
C032 C04K C05H 117.8(8) . . ?
C05I C04K C032 120.8(7) . . ?
C05I C04K C05H 121.4(8) . . ?
N00N C04L C03Y 118.0(7) . . ?
N00N C04L H04N 121.0 . . ?
C03Y C04L H04N 121.0 . . ?
C03L C04M H2AA 119.9 . . ?
C03X C04M C03L 120.2(8) . . ?
C03X C04M H2AA 119.9 . . ?
C02N C04N H3AA 118.4 . . ?
C048 C04N C02N 123.2(7) . . ?
C048 C04N H3AA 118.4 . . ?
C033 C04O H4AA 119.8 . . ?
C05A C04O C033 120.4(8) . . ?
C05A C04O H4AA 119.8 . . ?
C028 C04P H04W 118.8 . . ?
C028 C04P C058 122.3(7) . . ?
C058 C04P H04W 118.8 . . ?
F06U P04Q F06W 78.0(18) . . ?
F06U P04Q F1 153.0(17) . . ?
F06U P04Q F2 107.7(16) . . ?
F06U P04Q F3 90.1(15) . . ?
F06U P04Q F18 89.0(16) . . ?
F06W P04Q F1 77.0(15) . . ?
F06W P04Q F2 164.8(13) . . ?
F06W P04Q F3 76.6(12) . . ?
F06W P04Q F18 101.5(12) . . ?
F2 P04Q F1 99.1(13) . . ?
F3 P04Q F1 94.0(13) . . ?
F3 P04Q F2 89.2(12) . . ?
F18 P04Q F1 86.0(13) . . ?
F18 P04Q F2 92.8(9) . . ?
F18 P04Q F3 178.1(12) . . ?
C01S C04R H04R 119.4 . . ?
C04Y C04R C01S 121.2(9) . . ?
C04Y C04R H04R 119.4 . . ?
C038 C04S H04S 119.4 . . ?
C04B C04S C038 121.2(9) . . ?
C04B C04S H04S 119.4 . . ?
N00V C04T H04C 110.0 . . ?
N00V C04T H04D 110.0 . . ?
C01T C04T N00V 108.4(6) . . ?
C01T C04T H04C 110.0 . . ?
C01T C04T H04D 110.0 . . ?
H04C C04T H04D 108.4 . . ?
C03D C04U H04E 109.0 . . ?
C03D C04U H04F 109.0 . . ?
C03D C04U C05R 113.0(7) . . ?
H04E C04U H04F 107.8 . . ?
C05R C04U H04E 109.0 . . ?
C05R C04U H04F 109.0 . . ?
C01G C04V H04V 120.7 . . ?
C03O C04V C01G 118.6(8) . . ?
C03O C04V H04V 120.7 . . ?
H04I C04W H04K 107.9 . . ?
C05P C04W H04I 109.2 . . ?
C05P C04W H04K 109.2 . . ?
C05P C04W C05R 112.0(6) . . ?
C05R C04W H04I 109.2 . . ?
C05R C04W H04K 109.2 . . ?
H04O C04X H04P 107.5 . . ?
C05F C04X H04O 108.4 . . ?
C05F C04X H04P 108.4 . . ?
C05Y C04X H04O 108.4 . . ?
C05Y C04X H04P 108.4 . . ?
C05Y C04X C05F 115.4(7) . . ?
C023 C04Y H04Y 120.4 . . ?
C04R C04Y C023 119.1(8) . . ?
C04R C04Y H04Y 120.4 . . ?
N010 C04Z C02V 120.8(8) . . ?
N010 C04Z H04Z 119.6 . . ?
C02V C04Z H04Z 119.6 . . ?
O00H C050 N015 122.0(8) . . ?
O00H C050 C044 121.1(7) . . ?
N015 C050 C044 116.8(8) . . ?
F06H P051 F06P 93.0(9) . . ?
F06H P051 F3AA 174.2(14) . . ?
F06P P051 F3AA 91.6(16) . . ?
F06S P051 F06H 92.2(12) . . ?
F06S P051 F06P 89.1(11) . . ?
F06S P051 F0AA 174.4(10) . . ?
F06S P051 F20 88.7(12) . . ?
F06S P051 F3AA 84.3(11) . . ?
F0AA P051 F06H 92.3(12) . . ?
F0AA P051 F06P 94.0(14) . . ?
F0AA P051 F20 88.6(12) . . ?
F0AA P051 F3AA 90.9(10) . . ?
F20 P051 F06H 82.2(15) . . ?
F20 P051 F06P 174.6(16) . . ?
F20 P051 F3AA 93.0(12) . . ?
N00Q C052 C022 108.7(6) . . ?
N00Q C052 H05N 109.9 . . ?
N00Q C052 H05O 110.0 . . ?
C022 C052 H05N 109.9 . . ?
C022 C052 H05O 109.9 . . ?
H05N C052 H05O 108.3 . . ?
C04B C053 H053 118.7 . . ?
C04B C053 C05D 122.5(8) . . ?
C05D C053 H053 118.7 . . ?
N00M C054 C03T 108.8(5) . . ?
N00M C054 H05Z 109.9 . . ?
N00M C054 H 109.9 . . ?
C03T C054 H05Z 109.9 . . ?
C03T C054 H 109.9 . . ?
H05Z C054 H 108.3 . . ?
N01E C055 C01M 120.8(9) . . ?
N01E C055 H055 119.6 . . ?
C01M C055 H055 119.6 . . ?
N011 C056 C03X 107.4(6) . . ?
N011 C056 H05 110.2 . . ?
N011 C056 HA 110.2 . . ?
C03X C056 H05 110.2 . . ?
C03X C056 HA 110.2 . . ?
H05 C056 HA 108.5 . . ?
N00Q C058 H058 121.1 . . ?
C04P C058 N00Q 117.7(8) . . ?
C04P C058 H058 121.1 . . ?
C04A C059 H5AA 108.5 . . ?
C04A C059 HB 108.5 . . ?
C04A C059 C05S 115.2(6) . . ?
H5AA C059 HB 107.5 . . ?
C05S C059 H5AA 108.5 . . ?
C05S C059 HB 108.5 . . ?
C02F C05A H6AA 118.9 . . ?
C04O C05A C02F 122.2(7) . . ?
C04O C05A H6AA 118.9 . . ?
N013 C05B C030 105.4(6) . . ?
N013 C05B H05F 110.7 . . ?
N013 C05B H05G 110.7 . . ?
C030 C05B H05F 110.7 . . ?
C030 C05B H05G 110.7 . . ?
H05F C05B H05G 108.8 . . ?
C02A C05C H05H 108.3 . . ?
C02A C05C H05I 108.3 . . ?
H05H C05C H05I 107.4 . . ?
C05F C05C C02A 116.1(8) . . ?
C05F C05C H05H 108.3 . . ?
C05F C05C H05I 108.3 . . ?
N00V C05D C053 117.4(8) . . ?
N00V C05D H05D 121.3 . . ?
C053 C05D H05D 121.3 . . ?
C02J C05E H05P 119.1 . . ?
C05J C05E C02J 121.9(8) . . ?
C05J C05E H05P 119.1 . . ?
C04X C05F H05J 108.1 . . ?
C04X C05F H05K 108.1 . . ?
C05C C05F C04X 116.6(7) . . ?
C05C C05F H05J 108.1 . . ?
C05C C05F H05K 108.1 . . ?
H05J C05F H05K 107.3 . . ?
C045 C05G H05Q 109.3 . . ?
C045 C05G H05R 109.3 . . ?
C045 C05G C061 111.6(7) . . ?
H05Q C05G H05R 108.0 . . ?
C061 C05G H05Q 109.3 . . ?
C061 C05G H05R 109.3 . . ?
N01D C05H C04K 119.6(9) . . ?
N01D C05H H05S 120.2 . . ?
C04K C05H H05S 120.2 . . ?
C04F C05I H05T 119.6 . . ?
C04K C05I C04F 120.9(7) . . ?
C04K C05I H05T 119.6 . . ?
C01R C05J H05U 119.9 . . ?
C05E C05J C01R 120.3(7) . . ?
C05E C05J H05U 119.9 . . ?
C034 C05K C04A 113.8(7) . . ?
C034 C05K H7AA 108.8 . . ?
C034 C05K HC 108.8 . . ?
C04A C05K H7AA 108.8 . . ?
C04A C05K HC 108.8 . . ?
H7AA C05K HC 107.7 . . ?
F06T P05L F14 83.9(17) . . ?
F12 P05L F06T 93.8(16) . . ?
F12 P05L F14 101.9(15) . . ?
F12 P05L F2AA 164(2) . . ?
F13 P05L F06T 74.6(12) . . ?
F13 P05L F12 84.8(13) . . ?
F13 P05L F5 114.4(16) . . ?
F13 P05L F14 157.9(16) . . ?
F13 P05L F2AA 86.5(14) . . ?
F5 P05L F06T 168.9(12) . . ?
F5 P05L F12 81.1(14) . . ?
F5 P05L F14 87.5(12) . . ?
F5 P05L F2AA 90.3(18) . . ?
F2AA P05L F06T 96.9(17) . . ?
F2AA P05L F14 91.2(16) . . ?
F06V P05N F8 97.5(12) . . ?
F7 P05N F06V 86.4(11) . . ?
F7 P05N F15 75.1(12) . . ?
F7 P05N F19 79.1(14) . . ?
F7 P05N F8 158.8(16) . . ?
F7 P05N F10 103.6(15) . . ?
F15 P05N F06V 69.7(11) . . ?
F15 P05N F19 105.4(11) . . ?
F15 P05N F8 86.7(15) . . ?
F15 P05N F10 166.5(15) . . ?
F19 P05N F06V 165.5(15) . . ?
F19 P05N F8 95.8(14) . . ?
F10 P05N F06V 96.9(15) . . ?
F10 P05N F19 87.3(13) . . ?
F10 P05N F8 96.6(15) . . ?
N010 C05O C039 106.9(6) . . ?
N010 C05O H05V 110.3 . . ?
N010 C05O H05W 110.3 . . ?
C039 C05O H05V 110.3 . . ?
C039 C05O H05W 110.3 . . ?
H05V C05O H05W 108.6 . . ?
C044 C05P H05A 109.1 . . ?
C044 C05P H05B 109.1 . . ?
C04W C05P C044 112.4(6) . . ?
C04W C05P H05A 109.1 . . ?
C04W C05P H05B 109.1 . . ?
H05A C05P H05B 107.9 . . ?
C02K C05Q C045 111.7(7) . . ?
C02K C05Q H05X 109.3 . . ?
C02K C05Q H05Y 109.3 . . ?
C045 C05Q H05X 109.3 . . ?
C045 C05Q H05Y 109.3 . . ?
H05X C05Q H05Y 107.9 . . ?
C04U C05R C04W 113.9(7) . . ?
C04U C05R H05C 108.8 . . ?
C04U C05R H05E 108.8 . . ?
C04W C05R H05C 108.8 . . ?
C04W C05R H05E 108.8 . . ?
H05C C05R H05E 107.7 . . ?
C059 C05S H8AA 108.3 . . ?
C059 C05S HD 108.3 . . ?
C059 C05S C05X 115.8(6) . . ?
H8AA C05S HD 107.4 . . ?
C05X C05S H8AA 108.3 . . ?
C05X C05S HD 108.3 . . ?
O01H C05T N02R 122.4(9) . . ?
O01H C05T C060 123.6(9) . . ?
N02R C05T C060 113.8(11) . . ?
C040 C05X H9AA 109.4 . . ?
C040 C05X HE 109.4 . . ?
C05S C05X C040 111.0(7) . . ?
C05S C05X H9AA 109.4 . . ?
C05S C05X HE 109.4 . . ?
H9AA C05X HE 108.0 . . ?
C04X C05Y H05L 108.8 . . ?
C04X C05Y H05M 108.8 . . ?
C04X C05Y C060 113.7(7) . . ?
H05L C05Y H05M 107.7 . . ?
C060 C05Y H05L 108.8 . . ?
C060 C05Y H05M 108.8 . . ?
C05T C060 C05Y 109.7(7) . . ?
C05T C060 H06A 109.7 . . ?
C05T C060 H06B 109.7 . . ?
C05Y C060 H06A 109.7 . . ?
C05Y C060 H06B 109.7 . . ?
H06A C060 H06B 108.2 . . ?
C05G C061 H06C 109.4 . . ?
C05G C061 H06D 109.4 . . ?
C05G C061 C06A 111.1(7) . . ?
H06C C061 H06D 108.0 . . ?
C06A C061 H06C 109.4 . . ?
C06A C061 H06D 109.4 . . ?
H06G C062 H06H 109.5 . . ?
H06G C062 H06I 109.5 . . ?
H06H C062 H06I 109.5 . . ?
C066 C062 H06G 109.5 . . ?
C066 C062 H06H 109.5 . . ?
C066 C062 H06I 109.5 . . ?
N068 C066 C062 172.2(17) . . ?
C061 C06A H06E 109.2 . . ?
C061 C06A H06F 109.2 . . ?
H06E C06A H06F 107.9 . . ?
C1 C06A C061 112.2(8) . . ?
C1 C06A H06E 109.2 . . ?
C1 C06A H06F 109.2 . . ?
P01Y F06E F7AA 55.5(11) . . ?
P04Q F06U F06W 54.4(13) . . ?
P05N F06V F15 51.7(6) . . ?
P04Q F06W F06U 47.6(7) . . ?
O00Y C1 N01Z 122.7(9) . . ?
O00Y C1 C06A 126.0(8) . . ?
N01Z C1 C06A 111.2(10) . . ?
P05N F7 F15 54.1(9) . . ?
P05N F15 F06V 58.6(9) . . ?
P05N F15 F7 50.9(7) . . ?
F7 F15 F06V 71.9(12) . . ?
P01Y F7AA F06E 49.7(8) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
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data_mjl18032_0m
_database_code_depnum_ccdc_archive 'CCDC 1820483'
_audit_update_record             
;
2018-01-30 deposited with the CCDC.
2018-04-23 downloaded from the CCDC.
;
_audit_creation_date             2018-01-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'16(F3 P0.5), 4(C42 H36 N6 O2), 12(C2 H3 N), 2(O)'
_chemical_formula_sum            'C192 H180 F48 N36 O10 P8'
_chemical_formula_weight         4311.47
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0150 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0600 0.0410 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0410 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2600 0.3350 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   34.3375(10)
_cell_length_b                   27.6556(8)
_cell_length_c                   43.5292(12)
_cell_angle_alpha                90
_cell_angle_beta                 105.457(2)
_cell_angle_gamma                90
_cell_volume                     39841(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9384
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      54.72
_cell_measurement_theta_min      3.748
_shelx_estimated_absorpt_T_max   0.939
_shelx_estimated_absorpt_T_min   0.902
_exptl_absorpt_coefficient_mu    1.055
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.5722
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1030 before and 0.0701 after correction. The Ratio of minimum to maximum transmission is 0.7621. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             17728
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            216258
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         55.003
_diffrn_reflns_theta_min         2.788
_diffrn_ambient_temperature      169.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                26739
_reflns_number_total             37789
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.384
_refine_diff_density_min         -0.910
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2661
_refine_ls_number_reflns         37789
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1056
_refine_ls_R_factor_gt           0.0806
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.058
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1216P)²+128.0663P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2274
_refine_ls_wR_factor_ref         0.2467
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C028(H02A,H02B), C029(H02D,H02E), C048(H04A,H04D), C04F(H04G,H04H), C057(H05A,
 H05B), C05J(H05I,H05J), C064(H06Q,H06S), C068(H06U,H06V), C06E(H06E,H06F),
 C06P(H06N,H06P), C06Y(H06A,H06B), C06Z(H06C,H06D), C071(H07A,H07B), C073(H07C,
 H07D), C074(H07E,H07F), C078(H07G,H07H)
2.b Aromatic/amide H refined with riding coordinates:
 N00T(H00T), N00W(H00W), N011(H011), N016(H016), N01D(H01D), N01I(H01I),
 N01L(H01L), N01V(H01V), C022(H022), C027(H027), C02B(H02C), C02D(H02F),
 C02E(H02G), C02F(H02H), C02I(H02I), C02J(H02J), C02K(H02K), C02L(H02L),
 C02M(H02M), C02N(H02N), C02P(H02P), C02R(H02R), C02T(H02T), C02V(H02V),
 C02Y(H02Y), C030(H030), C031(H031), C032(H032), C034(H034), C038(H038),
 C039(H039), C03A(H03A), C03B(H03B), C03E(H03E), C03J(H03J), C03L(H03L),
 C03O(H03O), C03P(H03P), C03S(H03S), C03W(H03W), C03Y(H03Y), C040(H040),
 C041(H041), C042(H042), C043(H043), C044(H044), C045(H045), C046(H046),
 C049(H049), C04A(H04E), C04B(H04B), C04C(H04C), C04D(H04F), C04G(H04L),
 C04H(H04M), C04I(H04I), C04J(H04J), C04K(H04K), C04M(H04N), C04O(H04O),
 C04P(H04P), C04Q(H04Q), C04S(H04S), C04U(H04U), C04X(H04X), C04Y(H04Y),
 C04Z(H04Z), C050(H050), C051(H051), C052(H052), C053(H053), C056(H056),
 C058(H058), C05A(H05C), C05C(H05D), C05D(H05E), C05E(H05F), C05F(H05K),
 C05G(H05G), C05H(H05H), C05K(H05M), C05L(H05L), C05M(H05P), C05N(H05N),
 C05O(H05O), C05P(H05R), C05Q(H05Q), C05S(H05S), C05U(H05U), C05V(H05V),
 C05W(H05W), C05X(H05X), C05Y(H05Y), C062(H062), C065(H065), C067(H067),
 C069(H069), C06A(H06G), C06B(H06I), C06C(H06W), C06D(H06J), C06F(H06L),
 C06H(H06H), C06I(H06X), C06J(H06M), C06K(H06K), C06L(H06Y), C06M(H06Z),
 C06O(H06O), C06R(H06R), C06T(H06T), C06U(H06)
2.c Idealised Me refined as rotating group:
 C07E(H07R,H07S,H07T), C07N(H07O,H07P,H07Q), C07V(H07L,H07M,H07N), C07X(H07I,
 H07J,H07K), C07Y(H07U,H07V,H07W), C080(H08G,H08H,H08I), C081(H08J,H08K,H08L),
 C082(H08M,H08N,H08O), C083(H08D,H08E,H08F), C086(H08A,H08B,H08C), C087(H08S,
 H08T,H08U), C088(H08P,H08Q,H08R)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P001 P 1.000000 0.54677(5) 0.750000 0.041 Uani 1 2 d S T P . .
P002 P 1.25077(3) 0.80289(4) 0.75197(3) 0.050 Uani 1 1 d . . . . .
P003 P 1.09785(3) 0.67568(4) 0.89666(3) 0.047 Uani 1 1 d . . . . .
P004 P 1.500000 0.56251(6) 0.750000 0.052 Uani 1 2 d S T P . .
P005 P 1.36865(3) 0.62852(4) 0.58739(3) 0.049 Uani 1 1 d . . . . .
P006 P 1.51722(3) 0.75020(4) 0.99534(2) 0.052 Uani 1 1 d . . . . .
P007 P 1.38139(3) 0.87645(4) 0.90906(3) 0.050 Uani 1 1 d . . . . .
P008 P 1.23475(4) 0.50402(5) 0.99940(3) 0.056 Uani 1 1 d . . . . .
P009 P 1.34627(3) 0.42304(4) 0.89658(3) 0.054 Uani 1 1 d . . . . .
F00A F 1.02484(7) 0.54682(10) 0.72356(6) 0.059 Uani 1 1 d . . . . .
F00B F 1.41408(7) 0.64521(9) 0.59369(6) 0.061 Uani 1 1 d . . . . .
F00C F 1.22329(7) 0.80512(12) 0.77638(6) 0.072 Uani 1 1 d . . . . .
F00D F 1.39158(8) 0.90500(11) 0.94204(6) 0.069 Uani 1 1 d . . . . .
F00E F 1.27843(7) 0.80045(12) 0.72772(7) 0.073 Uani 1 1 d . . . . .
O00F O 1.08484(8) 0.55123(10) 0.65143(6) 0.046 Uani 1 1 d . . . . .
F00G F 1.45910(7) 0.56208(12) 0.72194(6) 0.072 Uani 1 1 d . . . . .
O00H O 0.83617(8) 0.80185(10) 0.65629(6) 0.048 Uani 1 1 d . . . . .
O00I O 1.67363(8) 0.80439(10) 0.84470(6) 0.047 Uani 1 1 d . . . . .
O00J O 1.00323(9) 0.94727(11) 0.59370(6) 0.054 Uani 1 1 d . . . . .
N00K N 1.28386(8) 0.58361(10) 0.94206(6) 0.033 Uani 1 1 d . . . . .
O00L O 1.25742(9) 0.70757(11) 0.89795(7) 0.057 Uani 1 1 d . . . . .
N00M N 1.03335(8) 0.82804(10) 0.94718(6) 0.034 Uani 1 1 d . . . . .
F00N F 1.37874(8) 0.60296(11) 0.62122(6) 0.074 Uani 1 1 d . . . . .
O00O O 1.42391(8) 0.55157(10) 0.84091(6) 0.048 Uani 1 1 d . . . . .
F00P F 1.52404(10) 0.73250(12) 0.96245(7) 0.088 Uani 1 1 d . . . . .
F00Q F 1.10795(8) 0.73105(10) 0.90454(8) 0.075 Uani 1 1 d . . . . .
F00R F 1.37113(8) 0.84957(12) 0.87541(7) 0.080 Uani 1 1 d . . . . .
F00S F 1.06241(9) 0.67851(12) 0.91331(8) 0.082 Uani 1 1 d . . . . .
N00T N 1.10586(8) 0.55479(10) 0.70472(6) 0.033 Uani 1 1 d . . . . .
H00T H 1.080687 0.557756 0.705656 0.040 Uiso 1 1 calc R . . . .
F00U F 1.35840(9) 0.65603(13) 0.55427(7) 0.083 Uani 1 1 d . . . . .
F00V F 1.47430(8) 0.56264(15) 0.77527(7) 0.095 Uani 1 1 d . . . . .
N00W N 0.85811(8) 0.80369(11) 0.70929(6) 0.036 Uani 1 1 d . . . . .
H00W H 0.833301 0.809336 0.710406 0.043 Uiso 1 1 calc R . . . .
N00X N 1.13597(8) 0.55474(10) 0.73272(6) 0.033 Uani 1 1 d . . . . .
F00Y F 1.51115(9) 0.76704(12) 1.02852(6) 0.080 Uani 1 1 d . . . . .
F00Z F 1.06753(9) 0.69133(12) 0.86400(7) 0.084 Uani 1 1 d . . . . .
N010 N 0.88821(8) 0.80117(10) 0.73727(6) 0.034 Uani 1 1 d . . . . .
N011 N 1.64404(8) 0.80723(11) 0.79244(7) 0.036 Uani 1 1 d . . . . .
H011 H 1.667379 0.813724 0.788585 0.044 Uiso 1 1 calc R . . . .
F012 F 1.12857(9) 0.65994(11) 0.92905(7) 0.080 Uani 1 1 d . . . . .
F013 F 1.24012(10) 0.48815(13) 0.96598(7) 0.094 Uani 1 1 d . . . . .
F014 F 1.08686(10) 0.62093(10) 0.88794(7) 0.080 Uani 1 1 d . . . . .
N015 N 1.61021(8) 0.80327(10) 0.76713(7) 0.035 Uani 1 1 d . . . . .
N016 N 1.39416(8) 0.55457(11) 0.78872(7) 0.037 Uani 1 1 d . . . . .
H016 H 1.417031 0.563734 0.785023 0.045 Uiso 1 1 calc R . . . .
N017 N 1.05934(9) 0.93828(11) 0.67279(7) 0.038 Uani 1 1 d . . . . .
F018 F 1.22893(11) 0.52109(13) 1.03267(7) 0.091 Uani 1 1 d . . . . .
N019 N 1.30596(9) 0.69740(11) 0.66907(7) 0.039 Uani 1 1 d . . . . .
N01A N 1.42424(9) 0.79233(11) 0.56919(7) 0.040 Uani 1 1 d . . . . .
F01B F 1.35918(10) 0.67718(11) 0.60388(8) 0.082 Uani 1 1 d . . . . .
N01C N 1.36066(8) 0.54951(10) 0.76344(7) 0.034 Uani 1 1 d . . . . .
N01D N 1.04963(9) 0.93656(11) 0.64040(7) 0.041 Uani 1 1 d . . . . .
H01D H 1.068044 0.927972 0.630749 0.050 Uiso 1 1 calc R . . . .
F01E F 1.32752(10) 0.37027(10) 0.89171(8) 0.085 Uani 1 1 d . . . . .
F01F F 1.33650(8) 0.89281(12) 0.90283(8) 0.086 Uani 1 1 d . . . . .
N01G N 1.19101(9) 0.69181(11) 0.82257(7) 0.040 Uani 1 1 d . . . . .
F01H F 1.32286(8) 0.61275(14) 0.58147(7) 0.092 Uani 1 1 d . . . . .
N01I N 1.20601(9) 0.69506(12) 0.85494(7) 0.042 Uani 1 1 d . . . . .
H01I H 1.189425 0.691027 0.867047 0.051 Uiso 1 1 calc R . . . .
F01J F 1.13371(9) 0.67306(14) 0.88014(8) 0.093 Uani 1 1 d . . . . .
F01K F 1.500000 0.50558(17) 0.750000 0.093 Uani 1 2 d S T P . .
N01L N 1.29324(10) 0.69715(12) 0.63640(7) 0.044 Uani 1 1 d . . . . .
H01L H 1.310133 0.688444 0.625345 0.053 Uiso 1 1 calc R . . . .
N01M N 1.16213(9) 0.95914(12) 0.88967(7) 0.043 Uani 1 1 d . . . . .
N01N N 1.17693(9) 0.53656(11) 0.56476(7) 0.041 Uani 1 1 d . . . . .
N01O N 1.41806(9) 0.70495(12) 0.88448(7) 0.043 Uani 1 1 d . . . . .
N01P N 1.44680(10) 0.95000(11) 0.82911(7) 0.042 Uani 1 1 d . . . . .
N01Q N 1.03373(9) 0.64760(13) 0.61628(7) 0.047 Uani 1 1 d . . . . .
N01R N 1.28553(9) 0.90588(12) 0.62424(7) 0.044 Uani 1 1 d . . . . .
O01S O 1.24504(10) 0.70952(15) 0.59171(7) 0.076 Uani 1 1 d . . . . .
F01T F 1.36414(10) 0.47659(12) 0.90129(8) 0.092 Uani 1 1 d . . . . .
F01U F 1.28994(8) 0.80873(17) 0.78026(8) 0.109 Uani 1 1 d . . . . .
N01V N 1.46313(10) 0.95284(12) 0.86150(7) 0.048 Uani 1 1 d . . . . .
H01V H 1.447945 0.945616 0.874260 0.057 Uiso 1 1 calc R . . . .
F01W F 1.25481(11) 0.74674(12) 0.75612(9) 0.099 Uani 1 1 d . . . . .
O01X O 1.51405(10) 0.97008(16) 0.90345(7) 0.082 Uani 1 1 d . . . . .
F01Y F 1.37845(13) 0.58023(11) 0.57187(9) 0.105 Uani 1 1 d . . . . .
F01Z F 0.97117(11) 0.58670(15) 0.73072(8) 0.112 Uani 1 1 d . . . . .
F020 F 1.21208(8) 0.79553(19) 0.72387(7) 0.124 Uani 1 1 d . . . . .
F021 F 1.37835(12) 0.40623(13) 0.92727(8) 0.099 Uani 1 1 d . . . . .
C022 C 0.99752(11) 0.85028(13) 0.93988(8) 0.039 Uani 1 1 d . . . . .
H022 H 0.991684 0.873217 0.954281 0.046 Uiso 1 1 calc R . . . .
C023 C 0.92649(10) 0.83236(13) 0.66884(8) 0.036 Uani 1 1 d . . . . .
C024 C 1.20014(10) 0.56181(12) 0.85245(8) 0.034 Uani 1 1 d . . . . .
C025 C 1.09505(10) 0.87642(14) 0.96369(7) 0.037 Uani 1 1 d . . . . .
C026 C 1.34767(10) 0.62821(13) 0.95858(7) 0.037 Uani 1 1 d . . . . .
C027 C 1.24883(11) 0.60776(13) 0.93476(8) 0.038 Uani 1 1 d . . . . .
H027 H 1.243880 0.631223 0.949209 0.045 Uiso 1 1 calc R . . . .
C028 C 1.31745(10) 0.59844(14) 0.97009(8) 0.039 Uani 1 1 d . . . . .
H02A H 1.330831 0.569403 0.981462 0.047 Uiso 1 1 calc R . . . .
H02B H 1.306527 0.617702 0.985068 0.047 Uiso 1 1 calc R . . . .
C029 C 1.06637(10) 0.84438(14) 0.97518(8) 0.038 Uani 1 1 d . . . . .
H02D H 1.081062 0.815984 0.986458 0.046 Uiso 1 1 calc R . . . .
H02E H 1.054710 0.862418 0.990262 0.046 Uiso 1 1 calc R . . . .
F02A F 1.37588(11) 0.40971(18) 0.87657(9) 0.121 Uani 1 1 d . . . . .
C02B C 1.29050(10) 0.54828(13) 0.92264(8) 0.037 Uani 1 1 d . . . . .
H02C H 1.314579 0.529669 0.928853 0.044 Uiso 1 1 calc R . . . .
F02C F 1.500000 0.61910(17) 0.750000 0.109 Uani 1 2 d S T P . .
C02D C 1.51596(10) 0.78016(13) 0.68210(8) 0.038 Uani 1 1 d . . . . .
H02F H 1.491580 0.763927 0.682121 0.046 Uiso 1 1 calc R . . . .
C02E C 1.55751(11) 0.82136(13) 0.65395(9) 0.038 Uani 1 1 d . . . . .
H02G H 1.561618 0.834435 0.634870 0.046 Uiso 1 1 calc R . . . .
C02F C 1.26687(10) 0.52753(13) 0.67801(9) 0.038 Uani 1 1 d . . . . .
H02H H 1.242442 0.511284 0.677861 0.045 Uiso 1 1 calc R . . . .
F02G F 1.31403(11) 0.43994(14) 0.86516(10) 0.119 Uani 1 1 d . . . . .
F02H F 1.31513(11) 0.43742(14) 0.91494(11) 0.122 Uani 1 1 d . . . . .
C02I C 1.12325(10) 0.55773(12) 0.75777(8) 0.034 Uani 1 1 d . . . . .
H02I H 1.094993 0.559853 0.755413 0.041 Uiso 1 1 calc R . . . .
C02J C 1.21644(10) 0.55299(13) 0.82654(8) 0.037 Uani 1 1 d . . . . .
H02J H 1.244700 0.547982 0.830361 0.045 Uiso 1 1 calc R . . . .
C02K C 1.15841(10) 0.56823(13) 0.84634(8) 0.037 Uani 1 1 d . . . . .
H02K H 1.146770 0.574194 0.863476 0.045 Uiso 1 1 calc R . . . .
C02L C 1.19224(10) 0.55148(13) 0.79581(8) 0.037 Uani 1 1 d . . . . .
H02L H 1.203939 0.545983 0.778647 0.044 Uiso 1 1 calc R . . . .
C02M C 1.04159(11) 0.79387(13) 0.92764(8) 0.039 Uani 1 1 d . . . . .
H02M H 1.066398 0.776647 0.933762 0.046 Uiso 1 1 calc R . . . .
C02N C 1.30867(11) 0.56890(13) 0.65028(9) 0.039 Uani 1 1 d . . . . .
H02N H 1.312991 0.581818 0.631230 0.047 Uiso 1 1 calc R . . . .
C02O C 1.17339(10) 0.59175(13) 0.66573(8) 0.036 Uani 1 1 d . . . . .
C02P C 1.01453(10) 0.78395(13) 0.89921(8) 0.037 Uani 1 1 d . . . . .
H02P H 1.020591 0.759850 0.885629 0.044 Uiso 1 1 calc R . . . .
C02Q C 1.33061(10) 0.57575(12) 0.83048(8) 0.035 Uani 1 1 d . . . . .
C02R C 0.90936(11) 0.80980(14) 0.85101(8) 0.040 Uani 1 1 d . . . . .
H02R H 0.897375 0.814300 0.868116 0.048 Uiso 1 1 calc R . . . .
C02S C 1.29635(11) 0.86759(15) 0.57557(8) 0.043 Uani 1 1 d . . . . .
C02T C 1.34246(11) 0.67762(14) 0.95439(8) 0.041 Uani 1 1 d . . . . .
H02T H 1.320424 0.693183 0.959644 0.049 Uiso 1 1 calc R . . . .
C02U C 1.22734(10) 0.56620(12) 0.88477(8) 0.032 Uani 1 1 d . . . . .
C02V C 1.40920(11) 0.67730(13) 0.76606(9) 0.039 Uani 1 1 d . . . . .
H02V H 1.436388 0.669319 0.776611 0.047 Uiso 1 1 calc R . . . .
C02W C 1.58281(10) 0.84039(13) 0.83450(8) 0.037 Uani 1 1 d . . . . .
C02X C 1.29149(10) 0.66107(13) 0.84157(8) 0.037 Uani 1 1 d . . . . .
C02Y C 1.26307(10) 0.53893(13) 0.89419(8) 0.036 Uani 1 1 d . . . . .
H02Y H 1.268158 0.513983 0.880763 0.044 Uiso 1 1 calc R . . . .
C02Z C 1.04684(10) 0.60926(15) 0.56882(8) 0.044 Uani 1 1 d . . . . .
C030 C 0.96801(10) 0.79777(14) 0.83153(8) 0.039 Uani 1 1 d . . . . .
H030 H 0.996386 0.793598 0.835558 0.046 Uiso 1 1 calc R . . . .
C031 C 1.48321(11) 0.83076(14) 0.59958(9) 0.042 Uani 1 1 d . . . . .
H031 H 1.502164 0.856409 0.601779 0.051 Uiso 1 1 calc R . . . .
C032 C 1.30340(10) 0.60019(14) 0.80551(8) 0.038 Uani 1 1 d . . . . .
H032 H 1.298081 0.587942 0.784411 0.046 Uiso 1 1 calc R . . . .
C033 C 1.11309(11) 0.55044(12) 0.67534(8) 0.037 Uani 1 1 d . . . . .
C034 C 1.29640(10) 0.53239(12) 0.70630(9) 0.036 Uani 1 1 d . . . . .
H034 H 1.291846 0.520262 0.725463 0.044 Uiso 1 1 calc R . . . .
C035 C 0.86443(11) 0.79795(13) 0.67986(8) 0.038 Uani 1 1 d . . . . .
C036 C 1.38262(10) 0.68931(12) 0.78397(8) 0.037 Uani 1 1 d . . . . .
C037 C 1.12875(10) 0.93939(12) 0.78940(8) 0.037 Uani 1 1 d . . . . .
C038 C 0.94434(10) 0.79719(14) 0.80076(8) 0.039 Uani 1 1 d . . . . .
H038 H 0.956451 0.793182 0.783683 0.047 Uiso 1 1 calc R . . . .
C039 C 0.96914(10) 0.84046(13) 0.91197(8) 0.039 Uani 1 1 d . . . . .
H039 H 0.943273 0.855256 0.907653 0.047 Uiso 1 1 calc R . . . .
C03A C 1.21983(10) 0.59914(13) 0.90666(8) 0.038 Uani 1 1 d . . . . .
H03A H 1.194699 0.615686 0.902215 0.046 Uiso 1 1 calc R . . . .
C03B C 1.09092(11) 0.67490(14) 0.76957(9) 0.044 Uani 1 1 d . . . . .
H03B H 1.076534 0.672783 0.785383 0.052 Uiso 1 1 calc R . . . .
C03C C 0.95105(10) 0.80443(13) 0.85727(8) 0.036 Uani 1 1 d . . . . .
C03D C 1.24036(10) 0.54153(13) 0.61935(9) 0.038 Uani 1 1 d . . . . .
C03E C 1.61549(10) 0.81152(13) 0.73962(8) 0.037 Uani 1 1 d . . . . .
H03E H 1.641543 0.820638 0.738001 0.044 Uiso 1 1 calc R . . . .
F03F F 1.02944(13) 0.50881(17) 0.76932(10) 0.145 Uani 1 1 d . . . . .
C03G C 1.52103(10) 0.79904(12) 0.65324(8) 0.036 Uani 1 1 d . . . . .
C03H C 1.58256(10) 0.80729(12) 0.71074(8) 0.037 Uani 1 1 d . . . . .
C03I C 0.97793(10) 0.80900(12) 0.88991(8) 0.035 Uani 1 1 d . . . . .
C03J C 0.91869(10) 0.84571(13) 0.63692(8) 0.038 Uani 1 1 d . . . . .
H03J H 0.900942 0.826670 0.621022 0.045 Uiso 1 1 calc R . . . .
C03K C 1.40105(11) 0.68214(15) 0.93439(8) 0.042 Uani 1 1 d . . . . .
C03L C 1.40664(11) 0.63274(15) 0.93909(8) 0.044 Uani 1 1 d . . . . .
H03L H 1.428828 0.617306 0.933967 0.053 Uiso 1 1 calc R . . . .
C03M C 1.20678(11) 0.67784(14) 0.64967(9) 0.041 Uani 1 1 d . . . . .
C03N C 0.90246(10) 0.80246(12) 0.79433(8) 0.034 Uani 1 1 d . . . . .
C03O C 1.28433(10) 0.64165(14) 0.81121(8) 0.039 Uani 1 1 d . . . . .
H03O H 1.265824 0.657343 0.793944 0.047 Uiso 1 1 calc R . . . .
C03P C 1.20331(11) 0.57304(14) 0.56855(9) 0.044 Uani 1 1 d . . . . .
H03P H 1.199979 0.597132 0.552507 0.052 Uiso 1 1 calc R . . . .
C03Q C 1.13971(10) 0.94554(13) 0.82419(8) 0.038 Uani 1 1 d . . . . .
C03R C 1.33324(10) 0.55517(12) 0.70702(8) 0.036 Uani 1 1 d . . . . .
C03S C 0.88547(10) 0.80861(13) 0.82016(8) 0.038 Uani 1 1 d . . . . .
H03S H 0.857027 0.811980 0.816202 0.046 Uiso 1 1 calc R . . . .
C03T C 1.15052(10) 0.55798(12) 0.78969(8) 0.034 Uani 1 1 d . . . . .
C03U C 1.13266(11) 0.68207(13) 0.77869(9) 0.040 Uani 1 1 d . . . . .
C03V C 1.10717(11) 0.93113(12) 0.72274(8) 0.037 Uani 1 1 d . . . . .
C03W C 1.57786(11) 0.90649(14) 0.86956(9) 0.042 Uani 1 1 d . . . . .
H03W H 1.586577 0.921311 0.889932 0.050 Uiso 1 1 calc R . . . .
C03X C 1.54774(11) 0.92858(14) 0.84578(9) 0.041 Uani 1 1 d . . . . .
C03Y C 1.17737(11) 0.65299(14) 0.62708(8) 0.042 Uani 1 1 d . . . . .
H03Y H 1.168589 0.665155 0.605946 0.050 Uiso 1 1 calc R . . . .
C03Z C 1.27219(10) 0.54612(12) 0.64939(8) 0.035 Uani 1 1 d . . . . .
C040 C 1.16064(11) 0.61061(14) 0.63497(8) 0.040 Uani 1 1 d . . . . .
H040 H 1.140320 0.594318 0.619281 0.048 Uiso 1 1 calc R . . . .
C041 C 1.21347(11) 0.50284(13) 0.61404(9) 0.043 Uani 1 1 d . . . . .
H041 H 1.216758 0.477569 0.629295 0.051 Uiso 1 1 calc R . . . .
C042 C 0.87546(10) 0.80381(12) 0.76233(8) 0.035 Uani 1 1 d . . . . .
H042 H 0.847237 0.806769 0.759901 0.042 Uiso 1 1 calc R . . . .
C043 C 1.46081(11) 0.75768(14) 0.61808(9) 0.043 Uani 1 1 d . . . . .
H043 H 1.463760 0.732306 0.633239 0.052 Uiso 1 1 calc R . . . .
C044 C 1.09560(11) 0.92830(13) 0.68794(8) 0.038 Uani 1 1 d . . . . .
H044 H 1.114789 0.919171 0.676819 0.046 Uiso 1 1 calc R . . . .
C045 C 1.36957(12) 0.70466(14) 0.94246(8) 0.045 Uani 1 1 d . . . . .
H045 H 1.366186 0.738649 0.939931 0.054 Uiso 1 1 calc R . . . .
C046 C 1.10023(11) 0.61088(15) 0.54265(9) 0.045 Uani 1 1 d . . . . .
H046 H 1.116610 0.628573 0.532138 0.054 Uiso 1 1 calc R . . . .
C047 C 1.39514(10) 0.69391(13) 0.81892(8) 0.038 Uani 1 1 d . . . . .
C048 C 0.90721(11) 0.78793(14) 0.67850(9) 0.041 Uani 1 1 d . . . . .
H04A H 0.923430 0.776894 0.699688 0.049 Uiso 1 1 calc R . . . .
H04D H 0.907024 0.761674 0.663001 0.049 Uiso 1 1 calc R . . . .
C049 C 1.45094(11) 0.82850(14) 0.57300(9) 0.044 Uani 1 1 d . . . . .
H049 H 1.447566 0.852898 0.557146 0.053 Uiso 1 1 calc R . . . .
C04A C 1.40897(11) 0.94036(13) 0.82031(9) 0.041 Uani 1 1 d . . . . .
H04E H 1.394591 0.935423 0.835906 0.049 Uiso 1 1 calc R . . . .
C04B C 1.13412(10) 0.56596(13) 0.81566(8) 0.037 Uani 1 1 d . . . . .
H04B H 1.105749 0.569844 0.811913 0.044 Uiso 1 1 calc R . . . .
C04C C 1.37487(11) 0.72559(14) 0.83452(9) 0.042 Uani 1 1 d . . . . .
H04C H 1.352439 0.743659 0.822475 0.050 Uiso 1 1 calc R . . . .
C04D C 1.07028(11) 0.67083(14) 0.73765(9) 0.044 Uani 1 1 d . . . . .
H04F H 1.041818 0.666382 0.731780 0.053 Uiso 1 1 calc R . . . .
C04E C 1.64275(11) 0.80149(13) 0.82323(8) 0.038 Uani 1 1 d . . . . .
C04F C 1.35311(11) 0.53137(13) 0.82455(9) 0.040 Uani 1 1 d . . . . .
H04G H 1.336851 0.514000 0.805553 0.048 Uiso 1 1 calc R . . . .
H04H H 1.357593 0.509324 0.843080 0.048 Uiso 1 1 calc R . . . .
C04G C 1.36616(10) 0.55948(12) 0.73603(8) 0.036 Uani 1 1 d . . . . .
H04L H 1.392046 0.569786 0.734678 0.043 Uiso 1 1 calc R . . . .
C04H C 1.31799(11) 0.63632(13) 0.86642(8) 0.040 Uani 1 1 d . . . . .
H04M H 1.322995 0.648509 0.887515 0.047 Uiso 1 1 calc R . . . .
C04I C 1.14576(11) 0.91962(13) 0.74052(9) 0.040 Uani 1 1 d . . . . .
H04I H 1.165160 0.908906 0.730020 0.048 Uiso 1 1 calc R . . . .
C04J C 0.95220(10) 0.86122(14) 0.69163(8) 0.040 Uani 1 1 d . . . . .
H04J H 0.957531 0.853027 0.713552 0.048 Uiso 1 1 calc R . . . .
C04K C 0.93636(11) 0.88605(14) 0.62821(8) 0.040 Uani 1 1 d . . . . .
H04K H 0.930755 0.894418 0.606303 0.048 Uiso 1 1 calc R . . . .
C04L C 1.10595(11) 0.56129(15) 0.54734(8) 0.042 Uani 1 1 d . . . . .
C04M C 1.23490(11) 0.57610(14) 0.59513(9) 0.041 Uani 1 1 d . . . . .
H04N H 1.253504 0.602109 0.597253 0.049 Uiso 1 1 calc R . . . .
C04N C 0.96248(10) 0.91514(13) 0.65093(8) 0.037 Uani 1 1 d . . . . .
C04O C 1.15431(11) 0.88592(15) 0.94444(9) 0.045 Uani 1 1 d . . . . .
H04O H 1.177450 0.872222 0.939755 0.054 Uiso 1 1 calc R . . . .
C04P C 1.34953(12) 0.86830(15) 0.54886(9) 0.045 Uani 1 1 d . . . . .
H04P H 1.366366 0.885719 0.538619 0.054 Uiso 1 1 calc R . . . .
C04Q C 1.07935(11) 0.94741(13) 0.73878(8) 0.039 Uani 1 1 d . . . . .
H04Q H 1.052758 0.955704 0.726885 0.047 Uiso 1 1 calc R . . . .
F04R F 1.39095(15) 0.92393(15) 0.89261(8) 0.125 Uani 1 1 d . . . . .
C04S C 1.33700(11) 0.59480(14) 0.86110(8) 0.040 Uani 1 1 d . . . . .
H04S H 1.354825 0.578714 0.878567 0.048 Uiso 1 1 calc R . . . .
C04T C 1.32315(11) 0.92308(13) 0.68825(9) 0.040 Uani 1 1 d . . . . .
C04U C 1.11928(11) 0.97800(14) 0.83899(8) 0.040 Uani 1 1 d . . . . .
H04U H 1.097097 0.995920 0.826435 0.048 Uiso 1 1 calc R . . . .
C04V C 1.35352(11) 0.81879(14) 0.55229(8) 0.041 Uani 1 1 d . . . . .
C04W C 1.34486(11) 0.92916(13) 0.72218(9) 0.040 Uani 1 1 d . . . . .
C04X C 1.21842(11) 0.65971(15) 0.68060(9) 0.045 Uani 1 1 d . . . . .
H04X H 1.237996 0.676614 0.696527 0.053 Uiso 1 1 calc R . . . .
C04Y C 1.34312(11) 0.68722(13) 0.68198(8) 0.038 Uani 1 1 d . . . . .
H04Y H 1.361050 0.679961 0.669335 0.046 Uiso 1 1 calc R . . . .
C04Z C 1.34609(12) 0.93056(14) 0.77780(9) 0.044 Uani 1 1 d . . . . .
H04Z H 1.332060 0.928755 0.793852 0.053 Uiso 1 1 calc R . . . .
C050 C 1.39669(11) 0.67679(13) 0.73303(9) 0.040 Uani 1 1 d . . . . .
H050 H 1.415572 0.669206 0.721282 0.048 Uiso 1 1 calc R . . . .
C051 C 1.54582(10) 0.78496(13) 0.71017(9) 0.038 Uani 1 1 d . . . . .
H051 H 1.541420 0.772949 0.729420 0.045 Uiso 1 1 calc R . . . .
C052 C 1.34259(11) 0.69988(14) 0.76732(8) 0.040 Uani 1 1 d . . . . .
H052 H 1.323769 0.708343 0.778939 0.048 Uiso 1 1 calc R . . . .
C053 C 1.59527(11) 0.86347(14) 0.86404(8) 0.040 Uani 1 1 d . . . . .
H053 H 1.615999 0.849392 0.880556 0.048 Uiso 1 1 calc R . . . .
C054 C 1.06971(11) 0.66632(13) 0.68023(9) 0.041 Uani 1 1 d . . . . .
C055 C 1.35715(11) 0.68714(13) 0.71696(8) 0.037 Uani 1 1 d . . . . .
C056 C 1.32087(11) 0.89283(15) 0.56037(9) 0.044 Uani 1 1 d . . . . .
H056 H 1.318088 0.926883 0.557815 0.053 Uiso 1 1 calc R . . . .
C057 C 1.15645(11) 0.54470(14) 0.67407(9) 0.041 Uani 1 1 d . . . . .
H05A H 1.173085 0.533321 0.695036 0.050 Uiso 1 1 calc R . . . .
H05B H 1.157819 0.519964 0.657956 0.050 Uiso 1 1 calc R . . . .
C058 C 1.15655(11) 0.92348(13) 0.77347(9) 0.042 Uani 1 1 d . . . . .
H058 H 1.183174 0.915182 0.785290 0.050 Uiso 1 1 calc R . . . .
C059 C 1.39336(11) 0.54597(13) 0.81929(9) 0.038 Uani 1 1 d . . . . .
C05A C 1.08751(11) 0.92559(14) 0.95900(8) 0.041 Uani 1 1 d . . . . .
H05C H 1.064606 0.939490 0.963932 0.049 Uiso 1 1 calc R . . . .
N05B N 1.48380(13) 0.56345(15) 0.99747(10) 0.068 Uani 1 1 d . . . . .
C05C C 1.08974(11) 0.95160(13) 0.77128(8) 0.040 Uani 1 1 d . . . . .
H05D H 1.070382 0.962859 0.781645 0.048 Uiso 1 1 calc R . . . .
C05D C 0.97010(10) 0.90181(14) 0.68266(8) 0.040 Uani 1 1 d . . . . .
H05E H 0.987908 0.920827 0.698530 0.047 Uiso 1 1 calc R . . . .
C05E C 1.58795(11) 0.82484(13) 0.68203(8) 0.039 Uani 1 1 d . . . . .
H05F H 1.612927 0.839405 0.681800 0.047 Uiso 1 1 calc R . . . .
C05F C 1.18210(11) 0.50116(14) 0.58669(9) 0.045 Uani 1 1 d . . . . .
H05K H 1.163850 0.474644 0.583258 0.053 Uiso 1 1 calc R . . . .
C05G C 1.38712(12) 0.73072(14) 0.86703(9) 0.044 Uani 1 1 d . . . . .
H05G H 1.373459 0.752830 0.877236 0.053 Uiso 1 1 calc R . . . .
C05H C 1.32488(12) 0.92686(14) 0.74607(9) 0.044 Uani 1 1 d . . . . .
H05H H 1.296390 0.922701 0.740533 0.053 Uiso 1 1 calc R . . . .
C05I C 1.09064(11) 0.67317(13) 0.71428(9) 0.041 Uani 1 1 d . . . . .
C05J C 1.60169(11) 0.79309(13) 0.82902(9) 0.042 Uani 1 1 d . . . . .
H05I H 1.583855 0.776501 0.810359 0.050 Uiso 1 1 calc R . . . .
H05J H 1.604635 0.771969 0.847861 0.050 Uiso 1 1 calc R . . . .
C05K C 1.15282(11) 0.68510(13) 0.81265(9) 0.042 Uani 1 1 d . . . . .
H05M H 1.137345 0.682034 0.827679 0.051 Uiso 1 1 calc R . . . .
C05L C 1.12873(11) 0.85679(14) 0.95640(8) 0.042 Uani 1 1 d . . . . .
H05L H 1.134332 0.823248 0.959592 0.050 Uiso 1 1 calc R . . . .
C05M C 1.03365(11) 0.64049(15) 0.67051(9) 0.047 Uani 1 1 d . . . . .
H05P H 1.020793 0.629221 0.685958 0.057 Uiso 1 1 calc R . . . .
C05N C 1.17102(12) 0.91955(15) 0.84413(9) 0.046 Uani 1 1 d . . . . .
H05N H 1.185277 0.896421 0.835182 0.056 Uiso 1 1 calc R . . . .
C05O C 1.30002(11) 0.81812(15) 0.57848(9) 0.046 Uani 1 1 d . . . . .
H05O H 1.283024 0.800755 0.588607 0.055 Uiso 1 1 calc R . . . .
C05P C 1.33866(10) 0.57293(13) 0.67856(8) 0.038 Uani 1 1 d . . . . .
H05R H 1.363463 0.588140 0.678546 0.045 Uiso 1 1 calc R . . . .
C05Q C 1.38016(11) 0.60577(14) 0.95116(8) 0.041 Uani 1 1 d . . . . .
H05Q H 1.384203 0.571961 0.954374 0.049 Uiso 1 1 calc R . . . .
F05R F 1.55974(11) 0.7734(2) 1.00350(9) 0.138 Uani 1 1 d . . . . .
C05S C 1.11324(12) 0.95463(14) 0.94715(8) 0.044 Uani 1 1 d . . . . .
H05S H 1.108038 0.988320 0.944442 0.053 Uiso 1 1 calc R . . . .
C05T C 1.14622(11) 0.93498(15) 0.93930(8) 0.043 Uani 1 1 d . . . . .
C05U C 1.08165(11) 0.53583(15) 0.56260(9) 0.046 Uani 1 1 d . . . . .
H05U H 1.085238 0.501961 0.565754 0.055 Uiso 1 1 calc R . . . .
C05V C 1.13275(11) 0.68103(14) 0.72371(9) 0.043 Uani 1 1 d . . . . .
H05V H 1.147191 0.683389 0.707947 0.052 Uiso 1 1 calc R . . . .
C05W C 1.28686(11) 0.89751(15) 0.67848(9) 0.045 Uani 1 1 d . . . . .
H05W H 1.274326 0.885811 0.694018 0.055 Uiso 1 1 calc R . . . .
C05X C 1.53548(11) 0.90580(14) 0.81614(9) 0.043 Uani 1 1 d . . . . .
H05X H 1.515018 0.920145 0.799535 0.052 Uiso 1 1 calc R . . . .
C05Y C 1.20187(11) 0.61747(15) 0.68842(8) 0.043 Uani 1 1 d . . . . .
H05Y H 1.210131 0.605830 0.709709 0.051 Uiso 1 1 calc R . . . .
N05Z N 1.22947(13) 0.81014(15) 0.99798(10) 0.069 Uani 1 1 d . . . . .
C060 C 1.01144(11) 0.94809(13) 0.62268(9) 0.041 Uani 1 1 d . . . . .
C061 C 1.48840(10) 0.79553(12) 0.62350(9) 0.038 Uani 1 1 d . . . . .
C062 C 1.33008(11) 0.69828(14) 0.73486(9) 0.041 Uani 1 1 d . . . . .
H062 H 1.302616 0.704826 0.724283 0.049 Uiso 1 1 calc R . . . .
C063 C 1.24555(11) 0.70429(13) 0.86905(9) 0.043 Uani 1 1 d . . . . .
C064 C 1.27339(11) 0.70876(14) 0.84733(10) 0.045 Uani 1 1 d . . . . .
H06Q H 1.257990 0.722409 0.826632 0.054 Uiso 1 1 calc R . . . .
H06S H 1.295460 0.731601 0.856981 0.054 Uiso 1 1 calc R . . . .
C065 C 1.13088(12) 0.98432(15) 0.87146(9) 0.046 Uani 1 1 d . . . . .
H065 H 1.116740 1.006627 0.881133 0.055 Uiso 1 1 calc R . . . .
F066 F 1.47624(14) 0.7248(2) 0.98854(8) 0.165 Uani 1 1 d . . . . .
C067 C 1.40797(12) 0.93993(13) 0.76255(9) 0.043 Uani 1 1 d . . . . .
H067 H 1.436358 0.944938 0.768108 0.051 Uiso 1 1 calc R . . . .
C068 C 1.13967(12) 0.53623(16) 0.53750(9) 0.048 Uani 1 1 d . . . . .
H06U H 1.131789 0.502479 0.531191 0.058 Uiso 1 1 calc R . . . .
H06V H 1.145003 0.553050 0.518960 0.058 Uiso 1 1 calc R . . . .
C069 C 1.08547(13) 0.68396(15) 0.65611(9) 0.048 Uani 1 1 d . . . . .
H069 H 1.109323 0.703061 0.661570 0.057 Uiso 1 1 calc R . . . .
C06A C 1.38681(11) 0.93569(13) 0.73113(9) 0.042 Uani 1 1 d . . . . .
H06G H 1.400917 0.937212 0.715120 0.050 Uiso 1 1 calc R . . . .
C06B C 1.55275(11) 0.86268(14) 0.81068(9) 0.042 Uani 1 1 d . . . . .
H06I H 1.544008 0.847872 0.790307 0.051 Uiso 1 1 calc R . . . .
C06C C 1.06747(13) 0.67448(15) 0.62485(10) 0.051 Uani 1 1 d . . . . .
H06W H 1.078928 0.687025 0.608901 0.061 Uiso 1 1 calc R . . . .
C06D C 1.42930(12) 0.75674(14) 0.59095(9) 0.046 Uani 1 1 d . . . . .
H06J H 1.410775 0.730515 0.587486 0.055 Uiso 1 1 calc R . . . .
C06E C 0.98119(12) 0.95997(14) 0.64091(10) 0.047 Uani 1 1 d . . . . .
H06E H 0.959566 0.980362 0.627475 0.056 Uiso 1 1 calc R . . . .
H06F H 0.994676 0.978853 0.660122 0.056 Uiso 1 1 calc R . . . .
C06F C 1.32828(11) 0.79317(14) 0.56682(9) 0.044 Uani 1 1 d . . . . .
H06L H 1.330344 0.758987 0.568729 0.053 Uiso 1 1 calc R . . . .
C06G C 1.38765(11) 0.93687(13) 0.78639(9) 0.041 Uani 1 1 d . . . . .
C06H C 1.42675(12) 0.66728(15) 0.83808(9) 0.047 Uani 1 1 d . . . . .
H06H H 1.440978 0.644864 0.828565 0.056 Uiso 1 1 calc R . . . .
C06I C 1.07082(12) 0.63432(15) 0.55325(9) 0.047 Uani 1 1 d . . . . .
H06X H 1.066971 0.668112 0.549821 0.056 Uiso 1 1 calc R . . . .
C06J C 1.31946(13) 0.93268(15) 0.63277(10) 0.049 Uani 1 1 d . . . . .
H06M H 1.330376 0.945894 0.616712 0.059 Uiso 1 1 calc R . . . .
C06K C 1.18174(12) 0.92659(16) 0.87640(9) 0.050 Uani 1 1 d . . . . .
H06K H 1.203237 0.908305 0.889541 0.060 Uiso 1 1 calc R . . . .
C06L C 1.01655(12) 0.63120(16) 0.63871(9) 0.051 Uani 1 1 d . . . . .
H06Y H 0.992279 0.612949 0.632489 0.061 Uiso 1 1 calc R . . . .
C06M C 1.05220(12) 0.55960(16) 0.57324(9) 0.049 Uani 1 1 d . . . . .
H06Z H 1.035609 0.541959 0.583594 0.058 Uiso 1 1 calc R . . . .
F06N F 1.19122(12) 0.4841(2) 0.99072(9) 0.150 Uani 1 1 d . . . . .
C06O C 1.33845(13) 0.94119(14) 0.66404(9) 0.047 Uani 1 1 d . . . . .
H06O H 1.362564 0.959821 0.669376 0.056 Uiso 1 1 calc R . . . .
C06P C 1.38675(11) 0.79318(16) 0.54202(9) 0.049 Uani 1 1 d . . . . .
H06N H 1.378281 0.759696 0.535403 0.058 Uiso 1 1 calc R . . . .
H06P H 1.392206 0.810187 0.523588 0.058 Uiso 1 1 calc R . . . .
F06Q F 1.37268(18) 0.82957(12) 0.92538(10) 0.139 Uani 1 1 d . . . . .
C06R C 1.26902(12) 0.88901(16) 0.64672(9) 0.049 Uani 1 1 d . . . . .
H06R H 1.244648 0.870918 0.640641 0.058 Uiso 1 1 calc R . . . .
N06S N 1.11478(15) 0.74756(17) 0.58910(12) 0.081 Uani 1 1 d . . . . .
C06T C 1.43756(12) 0.67298(16) 0.87039(9) 0.050 Uani 1 1 d . . . . .
H06T H 1.459051 0.654246 0.883123 0.059 Uiso 1 1 calc R . . . .
C06U C 1.15308(11) 0.68532(14) 0.75515(9) 0.044 Uani 1 1 d . . . . .
H06 H 1.181444 0.690565 0.760994 0.052 Uiso 1 1 calc R . . . .
N06V N 1.27407(16) 0.91775(16) 0.82589(11) 0.083 Uani 1 1 d . . . . .
F06W F 1.42695(10) 0.8616(2) 0.91514(10) 0.156 Uani 1 1 d . . . . .
C06X C 1.25494(12) 0.71017(15) 0.62091(9) 0.048 Uani 1 1 d . . . . .
C06Y C 1.22628(12) 0.72271(15) 0.64031(10) 0.051 Uani 1 1 d . . . . .
H06A H 1.205006 0.744495 0.627831 0.061 Uiso 1 1 calc R . . . .
H06B H 1.241081 0.740155 0.659786 0.061 Uiso 1 1 calc R . . . .
C06Z C 1.42975(12) 0.71072(17) 0.92010(8) 0.051 Uani 1 1 d . . . . .
H06C H 1.428778 0.745345 0.925620 0.062 Uiso 1 1 calc R . . . .
H06D H 1.457734 0.699048 0.929057 0.062 Uiso 1 1 calc R . . . .
F070 F 1.27715(13) 0.5249(3) 1.00740(8) 0.180 Uani 1 1 d . . . . .
C071 C 1.17318(12) 0.96543(16) 0.92496(9) 0.050 Uani 1 1 d . . . . .
H07A H 1.170406 0.999874 0.930194 0.060 Uiso 1 1 calc R . . . .
H07B H 1.201704 0.955829 0.934098 0.060 Uiso 1 1 calc R . . . .
N072 N 1.53882(16) 0.67158(16) 0.82485(11) 0.083 Uani 1 1 d . . . . .
C073 C 1.52844(12) 0.97534(15) 0.85237(10) 0.050 Uani 1 1 d . . . . .
H07C H 1.549779 0.998916 0.862313 0.060 Uiso 1 1 calc R . . . .
H07D H 1.512130 0.989267 0.832058 0.060 Uiso 1 1 calc R . . . .
C074 C 1.26724(12) 0.89493(18) 0.58973(9) 0.053 Uani 1 1 d . . . . .
H07E H 1.259498 0.925556 0.577902 0.064 Uiso 1 1 calc R . . . .
H07F H 1.242437 0.875439 0.587424 0.064 Uiso 1 1 calc R . . . .
O075 O 1.07457(14) 0.44119(17) 0.95945(11) 0.108 Uani 1 1 d . . . . .
N076 N 1.13714(15) 0.50528(16) 0.90606(11) 0.081 Uani 1 1 d . . . . .
F077 F 1.24639(15) 0.85828(14) 0.74752(15) 0.157 Uani 1 1 d . . . . .
C078 C 1.01668(12) 0.63583(18) 0.58188(9) 0.055 Uani 1 1 d . . . . .
H07G H 1.008689 0.666106 0.569691 0.066 Uiso 1 1 calc R . . . .
H07H H 0.992186 0.615674 0.579272 0.066 Uiso 1 1 calc R . . . .
C079 C 1.50181(13) 0.96640(17) 0.87428(10) 0.054 Uani 1 1 d . . . . .
C07A C 1.27162(14) 0.88113(17) 0.83693(12) 0.060 Uani 1 1 d . . . . .
N07B N 1.25185(14) 0.8684(2) 0.92685(11) 0.089 Uani 1 1 d . . . . .
C07C C 1.53269(15) 0.63526(17) 0.83492(11) 0.060 Uani 1 1 d . . . . .
C07D C 1.21883(14) 0.78675(17) 0.97517(12) 0.061 Uani 1 1 d . . . . .
C07E C 1.52514(14) 0.58890(17) 0.84763(12) 0.062 Uani 1 1 d . . . . .
H07R H 1.532632 0.590439 0.870967 0.093 Uiso 1 1 calc GR . . . .
H07S H 1.541277 0.563963 0.840761 0.093 Uiso 1 1 calc GR . . . .
H07T H 1.496392 0.580883 0.839777 0.093 Uiso 1 1 calc GR . . . .
C07F C 1.46994(14) 0.53818(18) 0.97590(11) 0.062 Uani 1 1 d . . . . .
N07G N 1.37580(17) 0.76085(18) 1.01368(11) 0.087 Uani 1 1 d . . . . .
N07H N 1.50373(14) 0.6136(2) 0.92485(11) 0.093 Uani 1 1 d . . . . .
F07I F 1.4994(2) 0.7960(2) 0.97891(13) 0.189 Uani 1 1 d . . . . .
C07J C 1.52973(15) 0.6125(2) 0.94731(12) 0.073 Uani 1 1 d . . . . .
O07K O 1.17819(15) 0.68414(18) 0.53527(14) 0.131 Uani 1 1 d . . . . .
F07L F 1.2192(2) 0.55311(18) 0.98365(13) 0.186 Uani 1 1 d . . . . .
C07M C 1.39645(17) 0.7930(2) 1.01146(12) 0.069 Uani 1 1 d . . . . .
C07N C 1.26835(15) 0.83477(17) 0.85088(12) 0.067 Uani 1 1 d . . . . .
H07O H 1.281141 0.836124 0.873861 0.101 Uiso 1 1 calc GR . . . .
H07P H 1.281916 0.810312 0.841125 0.101 Uiso 1 1 calc GR . . . .
H07Q H 1.239776 0.826236 0.847191 0.101 Uiso 1 1 calc GR . . . .
C07O C 1.27785(15) 0.8655(2) 0.94827(13) 0.075 Uani 1 1 d . . . . .
F07P F 1.5362(2) 0.70274(18) 1.01246(13) 0.181 Uani 1 1 d . . . . .
C07Q C 1.12640(16) 0.52501(19) 0.92482(12) 0.068 Uani 1 1 d . . . . .
C07R C 1.12577(18) 0.7685(2) 0.57142(13) 0.074 Uani 1 1 d . . . . .
N07S N 1.45031(18) 0.9712(2) 1.00821(13) 0.107 Uani 1 1 d . . . . .
F07T F 1.2484(2) 0.45584(19) 1.01455(14) 0.199 Uani 1 1 d . . . . .
C07U C 1.46812(18) 0.9476(2) 0.99571(13) 0.082 Uani 1 1 d . . . . .
C07V C 1.20524(17) 0.7584(2) 0.94627(13) 0.079 Uani 1 1 d . . . . .
H07L H 1.183634 0.736433 0.948301 0.119 Uiso 1 1 calc GR . . . .
H07M H 1.227889 0.739452 0.942914 0.119 Uiso 1 1 calc GR . . . .
H07N H 1.194995 0.779997 0.928085 0.119 Uiso 1 1 calc GR . . . .
N07W N 1.3719(2) 0.4905(2) 0.98302(14) 0.111 Uani 1 1 d . . . . .
C07X C 1.45321(18) 0.5078(2) 0.94853(13) 0.081 Uani 1 1 d . . . . .
H07I H 1.434750 0.484178 0.953838 0.121 Uiso 1 1 calc GR . . . .
H07J H 1.475127 0.490808 0.942541 0.121 Uiso 1 1 calc GR . . . .
H07K H 1.438401 0.527879 0.930667 0.121 Uiso 1 1 calc GR . . . .
C07Y C 1.56238(16) 0.6124(3) 0.97584(14) 0.093 Uani 1 1 d . . . . .
H07U H 1.554636 0.631159 0.992397 0.139 Uiso 1 1 calc GR . . . .
H07V H 1.586344 0.627009 0.971432 0.139 Uiso 1 1 calc GR . . . .
H07W H 1.568465 0.579099 0.983176 0.139 Uiso 1 1 calc GR . . . .
C07Z C 1.3518(2) 0.4574(2) 0.98541(14) 0.091 Uani 1 1 d . . . . .
C080 C 1.31232(17) 0.8628(3) 0.97637(14) 0.100 Uani 1 1 d . . . . .
H08G H 1.305572 0.878925 0.994328 0.150 Uiso 1 1 calc GR . . . .
H08H H 1.335676 0.878774 0.971886 0.150 Uiso 1 1 calc GR . . . .
H08I H 1.318842 0.828804 0.981761 0.150 Uiso 1 1 calc GR . . . .
C081 C 1.42195(18) 0.8336(2) 1.00889(14) 0.087 Uani 1 1 d . . . . .
H08J H 1.421760 0.857077 1.025690 0.130 Uiso 1 1 calc GR . . . .
H08K H 1.411733 0.848889 0.987994 0.130 Uiso 1 1 calc GR . . . .
H08L H 1.449628 0.822199 1.011258 0.130 Uiso 1 1 calc GR . . . .
C082 C 1.4918(2) 0.9199(3) 0.97800(16) 0.106 Uani 1 1 d . . . . .
H08M H 1.513433 0.902340 0.993076 0.159 Uiso 1 1 calc GR . . . .
H08N H 1.503506 0.942113 0.965374 0.159 Uiso 1 1 calc GR . . . .
H08O H 1.474021 0.896825 0.963779 0.159 Uiso 1 1 calc GR . . . .
C083 C 1.1132(3) 0.5499(3) 0.94916(15) 0.118 Uani 1 1 d . . . . .
H08D H 1.136674 0.562361 0.965251 0.178 Uiso 1 1 calc GR . . . .
H08E H 1.098198 0.527462 0.959219 0.178 Uiso 1 1 calc GR . . . .
H08F H 1.095536 0.576856 0.939615 0.178 Uiso 1 1 calc GR . . . .
C084 C 1.2833(2) 0.6987(3) 0.50414(17) 0.107 Uani 1 1 d . . . . .
N085 N 1.3016(2) 0.7286(3) 0.49517(18) 0.150 Uani 1 1 d . . . . .
C086 C 1.1389(3) 0.7958(3) 0.54749(16) 0.136 Uani 1 1 d . . . . .
H08A H 1.168031 0.801681 0.554969 0.204 Uiso 1 1 calc GR . . . .
H08B H 1.124525 0.826737 0.543797 0.204 Uiso 1 1 calc GR . . . .
H08C H 1.132970 0.777307 0.527567 0.204 Uiso 1 1 calc GR . . . .
C087 C 1.2583(2) 0.6683(3) 0.51753(18) 0.134 Uani 1 1 d . . . . .
H08S H 1.272066 0.661679 0.539916 0.200 Uiso 1 1 calc GR . . . .
H08T H 1.253217 0.637815 0.505681 0.200 Uiso 1 1 calc GR . . . .
H08U H 1.232606 0.684664 0.516184 0.200 Uiso 1 1 calc GR . . . .
C088 C 1.3261(2) 0.4163(3) 0.98855(18) 0.116 Uani 1 1 d . . . . .
H08P H 1.338974 0.398059 1.007883 0.174 Uiso 1 1 calc GR . . . .
H08Q H 1.322341 0.395197 0.969912 0.174 Uiso 1 1 calc GR . . . .
H08R H 1.299733 0.428251 0.989962 0.174 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P001 F00A 1.605(2) 2_756 ?
P001 F00A 1.605(2) . ?
P001 F01Z 1.569(3) . ?
P001 F01Z 1.569(3) 2_756 ?
P001 F03F 1.542(3) . ?
P001 F03F 1.542(3) 2_756 ?
P002 F00C 1.599(2) . ?
P002 F00E 1.599(2) . ?
P002 F01U 1.571(3) . ?
P002 F01W 1.565(4) . ?
P002 F020 1.561(3) . ?
P002 F077 1.546(4) . ?
P003 F00Q 1.587(3) . ?
P003 F00S 1.576(3) . ?
P003 F00Z 1.582(3) . ?
P003 F012 1.580(3) . ?
P003 F014 1.582(3) . ?
P003 F01J 1.585(3) . ?
P004 F00G 1.597(2) . ?
P004 F00G 1.597(2) 2_856 ?
P004 F00V 1.583(3) 2_856 ?
P004 F00V 1.583(3) . ?
P004 F01K 1.574(5) . ?
P004 F02C 1.565(5) . ?
P005 F00B 1.579(2) . ?
P005 F00N 1.586(3) . ?
P005 F00U 1.584(3) . ?
P005 F01B 1.599(3) . ?
P005 F01H 1.585(3) . ?
P005 F01Y 1.573(3) . ?
P006 F00P 1.589(3) . ?
P006 F00Y 1.583(3) . ?
P006 F05R 1.547(3) . ?
P006 F066 1.529(3) . ?
P006 F07I 1.502(4) . ?
P006 F07P 1.564(5) . ?
P007 F00D 1.594(3) . ?
P007 F00R 1.596(3) . ?
P007 F01F 1.559(3) . ?
P007 F04R 1.572(4) . ?
P007 F06Q 1.545(4) . ?
P007 F06W 1.570(3) . ?
P008 F013 1.576(3) . ?
P008 F018 1.586(3) . ?
P008 F06N 1.543(4) . ?
P008 F070 1.518(4) . ?
P008 F07L 1.551(5) . ?
P008 F07T 1.505(4) . ?
P009 F01E 1.586(3) . ?
P009 F01T 1.595(3) . ?
P009 F021 1.559(3) . ?
P009 F02A 1.549(3) . ?
P009 F02G 1.583(3) . ?
P009 F02H 1.548(3) . ?
O00F C033 1.219(4) . ?
O00H C035 1.214(4) . ?
O00I C04E 1.215(4) . ?
O00J C060 1.217(4) . ?
N00K C027 1.338(4) . ?
N00K C028 1.496(4) . ?
N00K C02B 1.351(4) . ?
O00L C063 1.218(5) . ?
N00M C022 1.336(4) . ?
N00M C029 1.496(4) . ?
N00M C02M 1.351(4) . ?
O00O C059 1.218(4) . ?
N00T H00T 0.8800 . ?
N00T N00X 1.372(4) . ?
N00T C033 1.371(4) . ?
N00W H00W 0.8800 . ?
N00W N010 1.373(4) . ?
N00W C035 1.364(4) . ?
N00X C02I 1.281(4) . ?
N010 C042 1.281(4) . ?
N011 H011 0.8800 . ?
N011 N015 1.376(4) . ?
N011 C04E 1.362(4) . ?
N015 C03E 1.279(4) . ?
N016 H016 0.8800 . ?
N016 N01C 1.371(4) . ?
N016 C059 1.359(5) . ?
N017 N01D 1.360(4) . ?
N017 C044 1.274(5) . ?
N019 N01L 1.372(4) . ?
N019 C04Y 1.281(5) . ?
N01A C049 1.337(5) . ?
N01A C06D 1.344(5) . ?
N01A C06P 1.498(5) . ?
N01C C04G 1.287(4) . ?
N01D H01D 0.8800 . ?
N01D C060 1.370(5) . ?
N01G N01I 1.368(4) . ?
N01G C05K 1.280(5) . ?
N01I H01I 0.8800 . ?
N01I C063 1.357(5) . ?
N01L H01L 0.8800 . ?
N01L C06X 1.357(5) . ?
N01M C065 1.346(5) . ?
N01M C06K 1.343(5) . ?
N01M C071 1.491(5) . ?
N01N C03P 1.336(5) . ?
N01N C05F 1.346(5) . ?
N01N C068 1.495(5) . ?
N01O C05G 1.335(5) . ?
N01O C06T 1.351(5) . ?
N01O C06Z 1.503(4) . ?
N01P N01V 1.374(4) . ?
N01P C04A 1.280(5) . ?
N01Q C06C 1.343(5) . ?
N01Q C06L 1.347(5) . ?
N01Q C078 1.491(5) . ?
N01R C06J 1.347(5) . ?
N01R C06R 1.339(5) . ?
N01R C074 1.497(5) . ?
O01S C06X 1.225(5) . ?
N01V H01V 0.8800 . ?
N01V C079 1.349(5) . ?
O01X C079 1.231(5) . ?
C022 H022 0.9500 . ?
C022 C039 1.367(5) . ?
C023 C03J 1.393(5) . ?
C023 C048 1.508(5) . ?
C023 C04J 1.391(5) . ?
C024 C02J 1.408(5) . ?
C024 C02K 1.397(5) . ?
C024 C02U 1.472(5) . ?
C025 C029 1.506(5) . ?
C025 C05A 1.389(5) . ?
C025 C05L 1.389(5) . ?
C026 C028 1.511(5) . ?
C026 C02T 1.384(5) . ?
C026 C05Q 1.388(5) . ?
C027 H027 0.9500 . ?
C027 C03A 1.377(5) . ?
C028 H02A 0.9900 . ?
C028 H02B 0.9900 . ?
C029 H02D 0.9900 . ?
C029 H02E 0.9900 . ?
C02B H02C 0.9500 . ?
C02B C02Y 1.366(5) . ?
C02D H02F 0.9500 . ?
C02D C03G 1.414(5) . ?
C02D C051 1.376(5) . ?
C02E H02G 0.9500 . ?
C02E C03G 1.389(5) . ?
C02E C05E 1.384(5) . ?
C02F H02H 0.9500 . ?
C02F C034 1.377(5) . ?
C02F C03Z 1.404(5) . ?
C02I H02I 0.9500 . ?
C02I C03T 1.454(5) . ?
C02J H02J 0.9500 . ?
C02J C02L 1.374(5) . ?
C02K H02K 0.9500 . ?
C02K C04B 1.374(5) . ?
C02L H02L 0.9500 . ?
C02L C03T 1.397(5) . ?
C02M H02M 0.9500 . ?
C02M C02P 1.363(5) . ?
C02N H02N 0.9500 . ?
C02N C03Z 1.394(5) . ?
C02N C05P 1.383(5) . ?
C02O C040 1.394(5) . ?
C02O C057 1.509(5) . ?
C02O C05Y 1.387(5) . ?
C02P H02P 0.9500 . ?
C02P C03I 1.397(5) . ?
C02Q C032 1.403(5) . ?
C02Q C04F 1.509(5) . ?
C02Q C04S 1.395(5) . ?
C02R H02R 0.9500 . ?
C02R C03C 1.392(5) . ?
C02R C03S 1.375(5) . ?
C02S C056 1.389(5) . ?
C02S C05O 1.377(6) . ?
C02S C074 1.510(5) . ?
C02T H02T 0.9500 . ?
C02T C045 1.397(5) . ?
C02U C02Y 1.405(5) . ?
C02U C03A 1.391(5) . ?
C02V H02V 0.9500 . ?
C02V C036 1.390(5) . ?
C02V C050 1.387(5) . ?
C02W C053 1.397(5) . ?
C02W C05J 1.507(5) . ?
C02W C06B 1.397(5) . ?
C02X C03O 1.386(5) . ?
C02X C04H 1.393(5) . ?
C02X C064 1.507(5) . ?
C02Y H02Y 0.9500 . ?
C02Z C06I 1.384(6) . ?
C02Z C06M 1.392(6) . ?
C02Z C078 1.500(5) . ?
C030 H030 0.9500 . ?
C030 C038 1.369(5) . ?
C030 C03C 1.406(5) . ?
C031 H031 0.9500 . ?
C031 C049 1.374(5) . ?
C031 C061 1.402(5) . ?
C032 H032 0.9500 . ?
C032 C03O 1.375(5) . ?
C033 C057 1.513(5) . ?
C034 H034 0.9500 . ?
C034 C03R 1.406(5) . ?
C035 C048 1.512(5) . ?
C036 C047 1.472(5) . ?
C036 C052 1.403(5) . ?
C037 C03Q 1.470(5) . ?
C037 C058 1.392(5) . ?
C037 C05C 1.403(5) . ?
C038 H038 0.9500 . ?
C038 C03N 1.397(5) . ?
C039 H039 0.9500 . ?
C039 C03I 1.387(5) . ?
C03A H03A 0.9500 . ?
C03B H03B 0.9500 . ?
C03B C03U 1.396(5) . ?
C03B C04D 1.386(5) . ?
C03C C03I 1.479(5) . ?
C03D C03Z 1.469(5) . ?
C03D C041 1.392(5) . ?
C03D C04M 1.398(5) . ?
C03E H03E 0.9500 . ?
C03E C03H 1.454(5) . ?
C03G C061 1.472(5) . ?
C03H C051 1.399(5) . ?
C03H C05E 1.398(5) . ?
C03J H03J 0.9500 . ?
C03J C04K 1.371(5) . ?
C03K C03L 1.387(6) . ?
C03K C045 1.372(6) . ?
C03K C06Z 1.520(5) . ?
C03L H03L 0.9500 . ?
C03L C05Q 1.384(5) . ?
C03M C03Y 1.389(5) . ?
C03M C04X 1.392(5) . ?
C03M C06Y 1.517(5) . ?
C03N C03S 1.408(5) . ?
C03N C042 1.453(5) . ?
C03O H03O 0.9500 . ?
C03P H03P 0.9500 . ?
C03P C04M 1.361(5) . ?
C03Q C04U 1.398(5) . ?
C03Q C05N 1.389(5) . ?
C03R C04G 1.458(5) . ?
C03R C05P 1.390(5) . ?
C03S H03S 0.9500 . ?
C03T C04B 1.408(5) . ?
C03U C05K 1.458(5) . ?
C03U C06U 1.390(5) . ?
C03V C044 1.462(5) . ?
C03V C04I 1.382(5) . ?
C03V C04Q 1.399(5) . ?
C03W H03W 0.9500 . ?
C03W C03X 1.394(5) . ?
C03W C053 1.381(5) . ?
C03X C05X 1.396(5) . ?
C03X C073 1.515(5) . ?
C03Y H03Y 0.9500 . ?
C03Y C040 1.388(5) . ?
C040 H040 0.9500 . ?
C041 H041 0.9500 . ?
C041 C05F 1.377(5) . ?
C042 H042 0.9500 . ?
C043 H043 0.9500 . ?
C043 C061 1.389(5) . ?
C043 C06D 1.373(5) . ?
C044 H044 0.9500 . ?
C045 H045 0.9500 . ?
C046 H046 0.9500 . ?
C046 C04L 1.393(6) . ?
C046 C06I 1.379(5) . ?
C047 C04C 1.402(5) . ?
C047 C06H 1.390(5) . ?
C048 H04A 0.9900 . ?
C048 H04D 0.9900 . ?
C049 H049 0.9500 . ?
C04A H04E 0.9500 . ?
C04A C06G 1.466(5) . ?
C04B H04B 0.9500 . ?
C04C H04C 0.9500 . ?
C04C C05G 1.372(5) . ?
C04D H04F 0.9500 . ?
C04D C05I 1.381(5) . ?
C04E C05J 1.515(5) . ?
C04F H04G 0.9900 . ?
C04F H04H 0.9900 . ?
C04F C059 1.515(5) . ?
C04G H04L 0.9500 . ?
C04H H04M 0.9500 . ?
C04H C04S 1.371(5) . ?
C04I H04I 0.9500 . ?
C04I C058 1.387(5) . ?
C04J H04J 0.9500 . ?
C04J C05D 1.385(5) . ?
C04K H04K 0.9500 . ?
C04K C04N 1.399(5) . ?
C04L C05U 1.389(5) . ?
C04L C068 1.506(5) . ?
C04M H04N 0.9500 . ?
C04N C05D 1.385(5) . ?
C04N C06E 1.513(5) . ?
C04O H04O 0.9500 . ?
C04O C05L 1.391(5) . ?
C04O C05T 1.391(6) . ?
C04P H04P 0.9500 . ?
C04P C04V 1.380(5) . ?
C04P C056 1.394(5) . ?
C04Q H04Q 0.9500 . ?
C04Q C05C 1.369(5) . ?
C04S H04S 0.9500 . ?
C04T C04W 1.476(5) . ?
C04T C05W 1.397(5) . ?
C04T C06O 1.390(5) . ?
C04U H04U 0.9500 . ?
C04U C065 1.374(5) . ?
C04V C06F 1.395(5) . ?
C04V C06P 1.508(5) . ?
C04W C05H 1.392(5) . ?
C04W C06A 1.400(5) . ?
C04X H04X 0.9500 . ?
C04X C05Y 1.381(6) . ?
C04Y H04Y 0.9500 . ?
C04Y C055 1.470(5) . ?
C04Z H04Z 0.9500 . ?
C04Z C05H 1.383(5) . ?
C04Z C06G 1.386(5) . ?
C050 H050 0.9500 . ?
C050 C055 1.381(5) . ?
C051 H051 0.9500 . ?
C052 H052 0.9500 . ?
C052 C062 1.364(5) . ?
C053 H053 0.9500 . ?
C054 C05I 1.477(5) . ?
C054 C05M 1.394(5) . ?
C054 C069 1.391(5) . ?
C055 C062 1.397(5) . ?
C056 H056 0.9500 . ?
C057 H05A 0.9900 . ?
C057 H05B 0.9900 . ?
C058 H058 0.9500 . ?
C05A H05C 0.9500 . ?
C05A C05S 1.391(5) . ?
N05B C07F 1.165(6) . ?
C05C H05D 0.9500 . ?
C05D H05E 0.9500 . ?
C05E H05F 0.9500 . ?
C05F H05K 0.9500 . ?
C05G H05G 0.9500 . ?
C05H H05H 0.9500 . ?
C05I C05V 1.411(5) . ?
C05J H05I 0.9900 . ?
C05J H05J 0.9900 . ?
C05K H05M 0.9500 . ?
C05L H05L 0.9500 . ?
C05M H05P 0.9500 . ?
C05M C06L 1.376(5) . ?
C05N H05N 0.9500 . ?
C05N C06K 1.368(5) . ?
C05O H05O 0.9500 . ?
C05O C06F 1.392(5) . ?
C05P H05R 0.9500 . ?
C05Q H05Q 0.9500 . ?
C05S H05S 0.9500 . ?
C05S C05T 1.379(6) . ?
C05T C071 1.504(5) . ?
C05U H05U 0.9500 . ?
C05U C06M 1.385(6) . ?
C05V H05V 0.9500 . ?
C05V C06U 1.366(5) . ?
C05W H05W 0.9500 . ?
C05W C06R 1.375(5) . ?
C05X H05X 0.9500 . ?
C05X C06B 1.380(5) . ?
C05Y H05Y 0.9500 . ?
N05Z C07D 1.160(6) . ?
C060 C06E 1.502(5) . ?
C062 H062 0.9500 . ?
C063 C064 1.518(5) . ?
C064 H06Q 0.9900 . ?
C064 H06S 0.9900 . ?
C065 H065 0.9500 . ?
C067 H067 0.9500 . ?
C067 C06A 1.372(5) . ?
C067 C06G 1.399(5) . ?
C068 H06U 0.9900 . ?
C068 H06V 0.9900 . ?
C069 H069 0.9500 . ?
C069 C06C 1.361(6) . ?
C06A H06G 0.9500 . ?
C06B H06I 0.9500 . ?
C06C H06W 0.9500 . ?
C06D H06J 0.9500 . ?
C06E H06E 0.9900 . ?
C06E H06F 0.9900 . ?
C06F H06L 0.9500 . ?
C06H H06H 0.9500 . ?
C06H C06T 1.365(5) . ?
C06I H06X 0.9500 . ?
C06J H06M 0.9500 . ?
C06J C06O 1.364(6) . ?
C06K H06K 0.9500 . ?
C06L H06Y 0.9500 . ?
C06M H06Z 0.9500 . ?
C06O H06O 0.9500 . ?
C06P H06N 0.9900 . ?
C06P H06P 0.9900 . ?
C06R H06R 0.9500 . ?
N06S C07R 1.106(6) . ?
C06T H06T 0.9500 . ?
C06U H06 0.9500 . ?
N06V C07A 1.134(6) . ?
C06X C06Y 1.498(6) . ?
C06Y H06A 0.9900 . ?
C06Y H06B 0.9900 . ?
C06Z H06C 0.9900 . ?
C06Z H06D 0.9900 . ?
C071 H07A 0.9900 . ?
C071 H07B 0.9900 . ?
N072 C07C 1.138(6) . ?
C073 H07C 0.9900 . ?
C073 H07D 0.9900 . ?
C073 C079 1.507(6) . ?
C074 H07E 0.9900 . ?
C074 H07F 0.9900 . ?
N076 C07Q 1.123(6) . ?
C078 H07G 0.9900 . ?
C078 H07H 0.9900 . ?
C07A C07N 1.436(7) . ?
N07B C07O 1.109(6) . ?
C07C C07E 1.447(7) . ?
C07D C07V 1.450(7) . ?
C07E H07R 0.9800 . ?
C07E H07S 0.9800 . ?
C07E H07T 0.9800 . ?
C07F C07X 1.446(7) . ?
N07G C07M 1.156(7) . ?
N07H C07J 1.135(6) . ?
C07J C07Y 1.434(7) . ?
C07M C081 1.446(8) . ?
C07N H07O 0.9800 . ?
C07N H07P 0.9800 . ?
C07N H07Q 0.9800 . ?
C07O C080 1.460(7) . ?
C07Q C083 1.435(8) . ?
C07R C086 1.452(8) . ?
N07S C07U 1.127(7) . ?
C07U C082 1.475(8) . ?
C07V H07L 0.9800 . ?
C07V H07M 0.9800 . ?
C07V H07N 0.9800 . ?
N07W C07Z 1.169(8) . ?
C07X H07I 0.9800 . ?
C07X H07J 0.9800 . ?
C07X H07K 0.9800 . ?
C07Y H07U 0.9800 . ?
C07Y H07V 0.9800 . ?
C07Y H07W 0.9800 . ?
C07Z C088 1.466(10) . ?
C080 H08G 0.9800 . ?
C080 H08H 0.9800 . ?
C080 H08I 0.9800 . ?
C081 H08J 0.9800 . ?
C081 H08K 0.9800 . ?
C081 H08L 0.9800 . ?
C082 H08M 0.9800 . ?
C082 H08N 0.9800 . ?
C082 H08O 0.9800 . ?
C083 H08D 0.9800 . ?
C083 H08E 0.9800 . ?
C083 H08F 0.9800 . ?
C084 N085 1.168(9) . ?
C084 C087 1.430(10) . ?
C086 H08A 0.9800 . ?
C086 H08B 0.9800 . ?
C086 H08C 0.9800 . ?
C087 H08S 0.9800 . ?
C087 H08T 0.9800 . ?
C087 H08U 0.9800 . ?
C088 H08P 0.9800 . ?
C088 H08Q 0.9800 . ?
C088 H08R 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F00A P001 F00A 179.9(2) . 2_756 ?
F01Z P001 F00A 90.16(15) . 2_756 ?
F01Z P001 F00A 89.76(15) 2_756 2_756 ?
F01Z P001 F00A 90.16(15) 2_756 . ?
F01Z P001 F00A 89.76(15) . . ?
F01Z P001 F01Z 90.5(4) . 2_756 ?
F03F P001 F00A 89.74(15) 2_756 2_756 ?
F03F P001 F00A 89.74(15) . . ?
F03F P001 F00A 90.33(15) . 2_756 ?
F03F P001 F00A 90.34(15) 2_756 . ?
F03F P001 F01Z 87.6(3) . 2_756 ?
F03F P001 F01Z 178.1(3) 2_756 2_756 ?
F03F P001 F01Z 87.6(3) 2_756 . ?
F03F P001 F01Z 178.1(3) . . ?
F03F P001 F03F 94.2(4) 2_756 . ?
F00E P002 F00C 179.64(19) . . ?
F01U P002 F00C 90.50(15) . . ?
F01U P002 F00E 89.23(16) . . ?
F01W P002 F00C 90.65(18) . . ?
F01W P002 F00E 89.11(17) . . ?
F01W P002 F01U 88.9(2) . . ?
F020 P002 F00C 89.78(15) . . ?
F020 P002 F00E 90.49(16) . . ?
F020 P002 F01U 178.4(3) . . ?
F020 P002 F01W 89.5(3) . . ?
F077 P002 F00C 89.4(2) . . ?
F077 P002 F00E 90.8(2) . . ?
F077 P002 F01U 91.8(3) . . ?
F077 P002 F01W 179.4(4) . . ?
F077 P002 F020 89.8(3) . . ?
F00S P003 F00Q 90.21(17) . . ?
F00S P003 F00Z 89.76(18) . . ?
F00S P003 F012 90.97(18) . . ?
F00S P003 F014 89.65(18) . . ?
F00S P003 F01J 179.6(2) . . ?
F00Z P003 F00Q 89.07(17) . . ?
F00Z P003 F01J 90.55(19) . . ?
F012 P003 F00Q 91.00(17) . . ?
F012 P003 F00Z 179.3(2) . . ?
F012 P003 F014 90.58(17) . . ?
F012 P003 F01J 88.72(18) . . ?
F014 P003 F00Q 178.41(19) . . ?
F014 P003 F00Z 89.35(17) . . ?
F014 P003 F01J 90.67(19) . . ?
F01J P003 F00Q 89.48(18) . . ?
F00G P004 F00G 179.1(3) . 2_856 ?
F00V P004 F00G 90.46(14) 2_856 . ?
F00V P004 F00G 89.55(14) 2_856 2_856 ?
F00V P004 F00G 89.54(14) . . ?
F00V P004 F00G 90.46(14) . 2_856 ?
F00V P004 F00V 179.7(3) 2_856 . ?
F01K P004 F00G 89.57(13) . 2_856 ?
F01K P004 F00G 89.57(13) . . ?
F01K P004 F00V 90.13(17) . . ?
F01K P004 F00V 90.12(17) . 2_856 ?
F02C P004 F00G 90.43(13) . 2_856 ?
F02C P004 F00G 90.43(13) . . ?
F02C P004 F00V 89.88(17) . 2_856 ?
F02C P004 F00V 89.87(17) . . ?
F02C P004 F01K 180.0 . . ?
F00B P005 F00N 90.45(14) . . ?
F00B P005 F00U 89.27(15) . . ?
F00B P005 F01B 89.18(16) . . ?
F00B P005 F01H 178.8(2) . . ?
F00N P005 F01B 88.76(18) . . ?
F00U P005 F00N 177.7(2) . . ?
F00U P005 F01B 88.96(18) . . ?
F00U P005 F01H 90.80(16) . . ?
F01H P005 F00N 89.44(15) . . ?
F01H P005 F01B 89.6(2) . . ?
F01Y P005 F00B 90.48(18) . . ?
F01Y P005 F00N 90.1(2) . . ?
F01Y P005 F00U 92.2(2) . . ?
F01Y P005 F01B 178.8(2) . . ?
F01Y P005 F01H 90.8(2) . . ?
F00Y P006 F00P 178.8(2) . . ?
F05R P006 F00P 88.72(17) . . ?
F05R P006 F00Y 90.82(17) . . ?
F05R P006 F07P 89.4(4) . . ?
F066 P006 F00P 91.91(19) . . ?
F066 P006 F00Y 88.48(19) . . ?
F066 P006 F05R 176.7(3) . . ?
F066 P006 F07P 87.3(4) . . ?
F07I P006 F00P 88.3(2) . . ?
F07I P006 F00Y 92.9(2) . . ?
F07I P006 F05R 90.0(4) . . ?
F07I P006 F066 93.3(4) . . ?
F07I P006 F07P 179.4(4) . . ?
F07P P006 F00P 91.6(2) . . ?
F07P P006 F00Y 87.3(2) . . ?
F00D P007 F00R 178.05(19) . . ?
F01F P007 F00D 88.99(15) . . ?
F01F P007 F00R 90.54(15) . . ?
F01F P007 F04R 89.7(2) . . ?
F01F P007 F06W 178.3(3) . . ?
F04R P007 F00D 88.52(18) . . ?
F04R P007 F00R 89.59(19) . . ?
F06Q P007 F00D 91.4(2) . . ?
F06Q P007 F00R 90.5(2) . . ?
F06Q P007 F01F 91.1(3) . . ?
F06Q P007 F04R 179.1(3) . . ?
F06Q P007 F06W 90.5(3) . . ?
F06W P007 F00D 90.46(17) . . ?
F06W P007 F00R 89.96(17) . . ?
F06W P007 F04R 88.6(3) . . ?
F013 P008 F018 178.7(2) . . ?
F06N P008 F013 91.06(18) . . ?
F06N P008 F018 88.87(18) . . ?
F06N P008 F07L 90.4(4) . . ?
F070 P008 F013 88.67(19) . . ?
F070 P008 F018 91.4(2) . . ?
F070 P008 F06N 178.4(4) . . ?
F070 P008 F07L 88.0(4) . . ?
F07L P008 F013 87.0(2) . . ?
F07L P008 F018 91.7(2) . . ?
F07T P008 F013 93.4(3) . . ?
F07T P008 F018 87.9(3) . . ?
F07T P008 F06N 87.7(4) . . ?
F07T P008 F070 93.9(4) . . ?
F07T P008 F07L 178.0(4) . . ?
F01E P009 F01T 178.72(18) . . ?
F021 P009 F01E 90.52(18) . . ?
F021 P009 F01T 90.40(19) . . ?
F021 P009 F02G 179.3(3) . . ?
F02A P009 F01E 90.6(2) . . ?
F02A P009 F01T 90.3(2) . . ?
F02A P009 F021 89.5(2) . . ?
F02A P009 F02G 89.8(2) . . ?
F02G P009 F01E 89.46(18) . . ?
F02G P009 F01T 89.63(19) . . ?
F02H P009 F01E 89.6(2) . . ?
F02H P009 F01T 89.4(2) . . ?
F02H P009 F021 93.5(2) . . ?
F02H P009 F02A 177.0(3) . . ?
F02H P009 F02G 87.1(3) . . ?
C027 N00K C028 120.4(3) . . ?
C027 N00K C02B 120.2(3) . . ?
C02B N00K C028 119.1(3) . . ?
C022 N00M C029 120.3(3) . . ?
C022 N00M C02M 120.4(3) . . ?
C02M N00M C029 118.9(3) . . ?
N00X N00T H00T 118.4 . . ?
C033 N00T H00T 118.4 . . ?
C033 N00T N00X 123.2(3) . . ?
N010 N00W H00W 118.1 . . ?
C035 N00W H00W 118.1 . . ?
C035 N00W N010 123.8(3) . . ?
C02I N00X N00T 114.2(3) . . ?
C042 N010 N00W 113.9(3) . . ?
N015 N011 H011 118.8 . . ?
C04E N011 H011 118.8 . . ?
C04E N011 N015 122.5(3) . . ?
C03E N015 N011 115.8(3) . . ?
N01C N016 H016 118.8 . . ?
C059 N016 H016 118.8 . . ?
C059 N016 N01C 122.4(3) . . ?
C044 N017 N01D 117.7(3) . . ?
C04Y N019 N01L 117.3(3) . . ?
C049 N01A C06D 120.3(3) . . ?
C049 N01A C06P 120.2(3) . . ?
C06D N01A C06P 119.4(3) . . ?
C04G N01C N016 115.1(3) . . ?
N017 N01D H01D 119.7 . . ?
N017 N01D C060 120.6(3) . . ?
C060 N01D H01D 119.7 . . ?
C05K N01G N01I 115.3(3) . . ?
N01G N01I H01I 118.8 . . ?
C063 N01I N01G 122.4(3) . . ?
C063 N01I H01I 118.8 . . ?
N019 N01L H01L 119.6 . . ?
C06X N01L N019 120.8(3) . . ?
C06X N01L H01L 119.6 . . ?
C065 N01M C071 119.4(3) . . ?
C06K N01M C065 120.4(3) . . ?
C06K N01M C071 120.1(3) . . ?
C03P N01N C05F 120.3(3) . . ?
C03P N01N C068 120.8(3) . . ?
C05F N01N C068 118.8(3) . . ?
C05G N01O C06T 120.4(3) . . ?
C05G N01O C06Z 118.9(3) . . ?
C06T N01O C06Z 120.6(3) . . ?
C04A N01P N01V 115.0(3) . . ?
C06C N01Q C06L 119.8(3) . . ?
C06C N01Q C078 118.6(3) . . ?
C06L N01Q C078 121.6(4) . . ?
C06J N01R C074 119.3(3) . . ?
C06R N01R C06J 119.6(3) . . ?
C06R N01R C074 121.1(3) . . ?
N01P N01V H01V 119.1 . . ?
C079 N01V N01P 121.8(3) . . ?
C079 N01V H01V 119.1 . . ?
N00M C022 H022 119.6 . . ?
N00M C022 C039 120.9(3) . . ?
C039 C022 H022 119.6 . . ?
C03J C023 C048 120.8(3) . . ?
C04J C023 C03J 118.4(3) . . ?
C04J C023 C048 120.8(3) . . ?
C02J C024 C02U 119.6(3) . . ?
C02K C024 C02J 118.4(3) . . ?
C02K C024 C02U 121.9(3) . . ?
C05A C025 C029 120.8(3) . . ?
C05L C025 C029 120.3(3) . . ?
C05L C025 C05A 118.9(3) . . ?
C02T C026 C028 120.4(3) . . ?
C02T C026 C05Q 119.7(3) . . ?
C05Q C026 C028 119.9(3) . . ?
N00K C027 H027 119.5 . . ?
N00K C027 C03A 121.1(3) . . ?
C03A C027 H027 119.5 . . ?
N00K C028 C026 109.1(3) . . ?
N00K C028 H02A 109.9 . . ?
N00K C028 H02B 109.9 . . ?
C026 C028 H02A 109.9 . . ?
C026 C028 H02B 109.9 . . ?
H02A C028 H02B 108.3 . . ?
N00M C029 C025 109.1(3) . . ?
N00M C029 H02D 109.9 . . ?
N00M C029 H02E 109.9 . . ?
C025 C029 H02D 109.9 . . ?
C025 C029 H02E 109.9 . . ?
H02D C029 H02E 108.3 . . ?
N00K C02B H02C 119.5 . . ?
N00K C02B C02Y 120.9(3) . . ?
C02Y C02B H02C 119.5 . . ?
C03G C02D H02F 119.5 . . ?
C051 C02D H02F 119.5 . . ?
C051 C02D C03G 121.0(3) . . ?
C03G C02E H02G 119.5 . . ?
C05E C02E H02G 119.5 . . ?
C05E C02E C03G 121.0(3) . . ?
C034 C02F H02H 119.4 . . ?
C034 C02F C03Z 121.2(3) . . ?
C03Z C02F H02H 119.4 . . ?
N00X C02I H02I 118.8 . . ?
N00X C02I C03T 122.4(3) . . ?
C03T C02I H02I 118.8 . . ?
C024 C02J H02J 119.4 . . ?
C02L C02J C024 121.3(3) . . ?
C02L C02J H02J 119.4 . . ?
C024 C02K H02K 119.8 . . ?
C04B C02K C024 120.3(3) . . ?
C04B C02K H02K 119.8 . . ?
C02J C02L H02L 119.8 . . ?
C02J C02L C03T 120.3(3) . . ?
C03T C02L H02L 119.8 . . ?
N00M C02M H02M 119.8 . . ?
N00M C02M C02P 120.4(3) . . ?
C02P C02M H02M 119.8 . . ?
C03Z C02N H02N 119.6 . . ?
C05P C02N H02N 119.6 . . ?
C05P C02N C03Z 120.8(3) . . ?
C040 C02O C057 120.7(3) . . ?
C05Y C02O C040 118.3(3) . . ?
C05Y C02O C057 121.0(3) . . ?
C02M C02P H02P 119.8 . . ?
C02M C02P C03I 120.4(3) . . ?
C03I C02P H02P 119.8 . . ?
C032 C02Q C04F 121.7(3) . . ?
C04S C02Q C032 117.4(3) . . ?
C04S C02Q C04F 120.9(3) . . ?
C03C C02R H02R 119.9 . . ?
C03S C02R H02R 119.9 . . ?
C03S C02R C03C 120.2(3) . . ?
C056 C02S C074 119.6(4) . . ?
C05O C02S C056 119.4(4) . . ?
C05O C02S C074 120.9(4) . . ?
C026 C02T H02T 119.9 . . ?
C026 C02T C045 120.1(4) . . ?
C045 C02T H02T 119.9 . . ?
C02Y C02U C024 121.1(3) . . ?
C03A C02U C024 121.5(3) . . ?
C03A C02U C02Y 117.3(3) . . ?
C036 C02V H02V 119.5 . . ?
C050 C02V H02V 119.5 . . ?
C050 C02V C036 121.1(3) . . ?
C053 C02W C05J 120.2(3) . . ?
C053 C02W C06B 117.8(3) . . ?
C06B C02W C05J 122.0(3) . . ?
C03O C02X C04H 117.6(3) . . ?
C03O C02X C064 121.4(3) . . ?
C04H C02X C064 120.9(3) . . ?
C02B C02Y C02U 120.0(3) . . ?
C02B C02Y H02Y 120.0 . . ?
C02U C02Y H02Y 120.0 . . ?
C06I C02Z C06M 119.2(4) . . ?
C06I C02Z C078 120.1(4) . . ?
C06M C02Z C078 120.7(4) . . ?
C038 C030 H030 119.4 . . ?
C038 C030 C03C 121.2(3) . . ?
C03C C030 H030 119.4 . . ?
C049 C031 H031 119.7 . . ?
C049 C031 C061 120.5(4) . . ?
C061 C031 H031 119.7 . . ?
C02Q C032 H032 119.6 . . ?
C03O C032 C02Q 120.8(3) . . ?
C03O C032 H032 119.6 . . ?
O00F C033 N00T 119.6(3) . . ?
O00F C033 C057 122.5(3) . . ?
N00T C033 C057 117.9(3) . . ?
C02F C034 H034 119.8 . . ?
C02F C034 C03R 120.5(3) . . ?
C03R C034 H034 119.8 . . ?
O00H C035 N00W 119.4(3) . . ?
O00H C035 C048 123.3(3) . . ?
N00W C035 C048 117.2(3) . . ?
C02V C036 C047 123.1(3) . . ?
C02V C036 C052 117.4(3) . . ?
C052 C036 C047 119.5(3) . . ?
C058 C037 C03Q 121.9(3) . . ?
C058 C037 C05C 118.3(3) . . ?
C05C C037 C03Q 119.7(3) . . ?
C030 C038 H038 119.8 . . ?
C030 C038 C03N 120.4(3) . . ?
C03N C038 H038 119.8 . . ?
C022 C039 H039 119.8 . . ?
C022 C039 C03I 120.3(3) . . ?
C03I C039 H039 119.8 . . ?
C027 C03A C02U 120.0(3) . . ?
C027 C03A H03A 120.0 . . ?
C02U C03A H03A 120.0 . . ?
C03U C03B H03B 119.7 . . ?
C04D C03B H03B 119.7 . . ?
C04D C03B C03U 120.6(4) . . ?
C02R C03C C030 118.7(3) . . ?
C02R C03C C03I 121.7(3) . . ?
C030 C03C C03I 119.5(3) . . ?
C041 C03D C03Z 121.2(3) . . ?
C041 C03D C04M 116.8(3) . . ?
C04M C03D C03Z 122.0(3) . . ?
N015 C03E H03E 119.2 . . ?
N015 C03E C03H 121.6(3) . . ?
C03H C03E H03E 119.2 . . ?
C02D C03G C061 120.8(3) . . ?
C02E C03G C02D 117.9(3) . . ?
C02E C03G C061 121.3(3) . . ?
C051 C03H C03E 122.7(3) . . ?
C05E C03H C03E 119.1(3) . . ?
C05E C03H C051 118.1(3) . . ?
C02P C03I C03C 121.2(3) . . ?
C039 C03I C02P 117.1(3) . . ?
C039 C03I C03C 121.6(3) . . ?
C023 C03J H03J 119.7 . . ?
C04K C03J C023 120.6(3) . . ?
C04K C03J H03J 119.7 . . ?
C03L C03K C06Z 119.6(4) . . ?
C045 C03K C03L 119.8(4) . . ?
C045 C03K C06Z 120.6(4) . . ?
C03K C03L H03L 119.7 . . ?
C05Q C03L C03K 120.5(4) . . ?
C05Q C03L H03L 119.7 . . ?
C03Y C03M C04X 118.3(3) . . ?
C03Y C03M C06Y 120.3(3) . . ?
C04X C03M C06Y 121.4(3) . . ?
C038 C03N C03S 118.4(3) . . ?
C038 C03N C042 123.7(3) . . ?
C03S C03N C042 117.9(3) . . ?
C02X C03O H03O 119.2 . . ?
C032 C03O C02X 121.5(3) . . ?
C032 C03O H03O 119.2 . . ?
N01N C03P H03P 119.6 . . ?
N01N C03P C04M 120.8(4) . . ?
C04M C03P H03P 119.6 . . ?
C04U C03Q C037 121.8(3) . . ?
C05N C03Q C037 121.8(3) . . ?
C05N C03Q C04U 116.4(3) . . ?
C034 C03R C04G 122.8(3) . . ?
C05P C03R C034 118.2(3) . . ?
C05P C03R C04G 119.1(3) . . ?
C02R C03S C03N 121.1(3) . . ?
C02R C03S H03S 119.5 . . ?
C03N C03S H03S 119.5 . . ?
C02L C03T C02I 123.2(3) . . ?
C02L C03T C04B 118.4(3) . . ?
C04B C03T C02I 118.3(3) . . ?
C03B C03U C05K 118.1(3) . . ?
C06U C03U C03B 118.7(3) . . ?
C06U C03U C05K 123.2(3) . . ?
C04I C03V C044 121.5(3) . . ?
C04I C03V C04Q 118.4(3) . . ?
C04Q C03V C044 120.1(3) . . ?
C03X C03W H03W 119.4 . . ?
C053 C03W H03W 119.4 . . ?
C053 C03W C03X 121.2(3) . . ?
C03W C03X C05X 118.0(3) . . ?
C03W C03X C073 120.6(3) . . ?
C05X C03X C073 121.4(3) . . ?
C03M C03Y H03Y 119.6 . . ?
C040 C03Y C03M 120.9(3) . . ?
C040 C03Y H03Y 119.6 . . ?
C02F C03Z C03D 121.1(3) . . ?
C02N C03Z C02F 118.0(3) . . ?
C02N C03Z C03D 120.9(3) . . ?
C02O C040 H040 119.7 . . ?
C03Y C040 C02O 120.6(3) . . ?
C03Y C040 H040 119.7 . . ?
C03D C041 H041 120.0 . . ?
C05F C041 C03D 120.1(4) . . ?
C05F C041 H041 120.0 . . ?
N010 C042 C03N 122.6(3) . . ?
N010 C042 H042 118.7 . . ?
C03N C042 H042 118.7 . . ?
C061 C043 H043 119.8 . . ?
C06D C043 H043 119.8 . . ?
C06D C043 C061 120.4(4) . . ?
N017 C044 C03V 118.9(3) . . ?
N017 C044 H044 120.6 . . ?
C03V C044 H044 120.6 . . ?
C02T C045 H045 120.0 . . ?
C03K C045 C02T 120.0(4) . . ?
C03K C045 H045 120.0 . . ?
C04L C046 H046 120.0 . . ?
C06I C046 H046 120.0 . . ?
C06I C046 C04L 120.1(4) . . ?
C04C C047 C036 120.6(3) . . ?
C06H C047 C036 122.7(3) . . ?
C06H C047 C04C 116.7(3) . . ?
C023 C048 C035 111.4(3) . . ?
C023 C048 H04A 109.3 . . ?
C023 C048 H04D 109.3 . . ?
C035 C048 H04A 109.3 . . ?
C035 C048 H04D 109.3 . . ?
H04A C048 H04D 108.0 . . ?
N01A C049 C031 120.7(4) . . ?
N01A C049 H049 119.6 . . ?
C031 C049 H049 119.6 . . ?
N01P C04A H04E 119.7 . . ?
N01P C04A C06G 120.7(3) . . ?
C06G C04A H04E 119.7 . . ?
C02K C04B C03T 121.2(3) . . ?
C02K C04B H04B 119.4 . . ?
C03T C04B H04B 119.4 . . ?
C047 C04C H04C 119.7 . . ?
C05G C04C C047 120.6(4) . . ?
C05G C04C H04C 119.7 . . ?
C03B C04D H04F 119.6 . . ?
C05I C04D C03B 120.7(4) . . ?
C05I C04D H04F 119.6 . . ?
O00I C04E N011 119.9(3) . . ?
O00I C04E C05J 122.8(3) . . ?
N011 C04E C05J 117.2(3) . . ?
C02Q C04F H04G 109.7 . . ?
C02Q C04F H04H 109.7 . . ?
C02Q C04F C059 109.8(3) . . ?
H04G C04F H04H 108.2 . . ?
C059 C04F H04G 109.7 . . ?
C059 C04F H04H 109.7 . . ?
N01C C04G C03R 120.9(3) . . ?
N01C C04G H04L 119.5 . . ?
C03R C04G H04L 119.5 . . ?
C02X C04H H04M 119.3 . . ?
C04S C04H C02X 121.5(3) . . ?
C04S C04H H04M 119.3 . . ?
C03V C04I H04I 119.5 . . ?
C03V C04I C058 120.9(3) . . ?
C058 C04I H04I 119.5 . . ?
C023 C04J H04J 119.7 . . ?
C05D C04J C023 120.6(3) . . ?
C05D C04J H04J 119.7 . . ?
C03J C04K H04K 119.3 . . ?
C03J C04K C04N 121.4(3) . . ?
C04N C04K H04K 119.3 . . ?
C046 C04L C068 120.0(4) . . ?
C05U C04L C046 119.3(4) . . ?
C05U C04L C068 120.5(4) . . ?
C03D C04M H04N 119.5 . . ?
C03P C04M C03D 121.0(4) . . ?
C03P C04M H04N 119.5 . . ?
C04K C04N C06E 120.6(3) . . ?
C05D C04N C04K 117.8(3) . . ?
C05D C04N C06E 121.6(3) . . ?
C05L C04O H04O 119.8 . . ?
C05T C04O H04O 119.8 . . ?
C05T C04O C05L 120.4(4) . . ?
C04V C04P H04P 119.9 . . ?
C04V C04P C056 120.2(4) . . ?
C056 C04P H04P 119.9 . . ?
C03V C04Q H04Q 119.4 . . ?
C05C C04Q C03V 121.2(3) . . ?
C05C C04Q H04Q 119.4 . . ?
C02Q C04S H04S 119.4 . . ?
C04H C04S C02Q 121.1(3) . . ?
C04H C04S H04S 119.4 . . ?
C05W C04T C04W 122.3(3) . . ?
C06O C04T C04W 121.7(4) . . ?
C06O C04T C05W 116.0(4) . . ?
C03Q C04U H04U 119.6 . . ?
C065 C04U C03Q 120.8(4) . . ?
C065 C04U H04U 119.6 . . ?
C04P C04V C06F 119.8(4) . . ?
C04P C04V C06P 119.7(4) . . ?
C06F C04V C06P 120.4(4) . . ?
C05H C04W C04T 121.6(3) . . ?
C05H C04W C06A 118.3(3) . . ?
C06A C04W C04T 120.1(3) . . ?
C03M C04X H04X 119.6 . . ?
C05Y C04X C03M 120.8(4) . . ?
C05Y C04X H04X 119.6 . . ?
N019 C04Y H04Y 121.0 . . ?
N019 C04Y C055 117.9(3) . . ?
C055 C04Y H04Y 121.0 . . ?
C05H C04Z H04Z 119.7 . . ?
C05H C04Z C06G 120.6(4) . . ?
C06G C04Z H04Z 119.7 . . ?
C02V C050 H050 119.5 . . ?
C055 C050 C02V 120.9(3) . . ?
C055 C050 H050 119.5 . . ?
C02D C051 C03H 120.9(3) . . ?
C02D C051 H051 119.6 . . ?
C03H C051 H051 119.6 . . ?
C036 C052 H052 119.2 . . ?
C062 C052 C036 121.5(3) . . ?
C062 C052 H052 119.2 . . ?
C02W C053 H053 119.6 . . ?
C03W C053 C02W 120.9(3) . . ?
C03W C053 H053 119.6 . . ?
C05M C054 C05I 121.7(3) . . ?
C069 C054 C05I 122.0(4) . . ?
C069 C054 C05M 116.3(4) . . ?
C050 C055 C04Y 122.1(3) . . ?
C050 C055 C062 118.3(3) . . ?
C062 C055 C04Y 119.6(3) . . ?
C02S C056 C04P 120.1(4) . . ?
C02S C056 H056 119.9 . . ?
C04P C056 H056 119.9 . . ?
C02O C057 C033 111.4(3) . . ?
C02O C057 H05A 109.4 . . ?
C02O C057 H05B 109.4 . . ?
C033 C057 H05A 109.4 . . ?
C033 C057 H05B 109.3 . . ?
H05A C057 H05B 108.0 . . ?
C037 C058 H058 119.7 . . ?
C04I C058 C037 120.7(3) . . ?
C04I C058 H058 119.7 . . ?
O00O C059 N016 119.7(3) . . ?
O00O C059 C04F 123.4(3) . . ?
N016 C059 C04F 116.9(3) . . ?
C025 C05A H05C 119.7 . . ?
C025 C05A C05S 120.5(4) . . ?
C05S C05A H05C 119.7 . . ?
C037 C05C H05D 119.7 . . ?
C04Q C05C C037 120.5(3) . . ?
C04Q C05C H05D 119.7 . . ?
C04J C05D C04N 121.1(3) . . ?
C04J C05D H05E 119.5 . . ?
C04N C05D H05E 119.4 . . ?
C02E C05E C03H 121.1(3) . . ?
C02E C05E H05F 119.4 . . ?
C03H C05E H05F 119.4 . . ?
N01N C05F C041 120.9(4) . . ?
N01N C05F H05K 119.6 . . ?
C041 C05F H05K 119.6 . . ?
N01O C05G C04C 120.7(4) . . ?
N01O C05G H05G 119.7 . . ?
C04C C05G H05G 119.7 . . ?
C04W C05H H05H 119.7 . . ?
C04Z C05H C04W 120.6(4) . . ?
C04Z C05H H05H 119.7 . . ?
C04D C05I C054 121.8(3) . . ?
C04D C05I C05V 118.3(3) . . ?
C05V C05I C054 119.9(3) . . ?
C02W C05J C04E 110.6(3) . . ?
C02W C05J H05I 109.5 . . ?
C02W C05J H05J 109.5 . . ?
C04E C05J H05I 109.5 . . ?
C04E C05J H05J 109.5 . . ?
H05I C05J H05J 108.1 . . ?
N01G C05K C03U 121.1(4) . . ?
N01G C05K H05M 119.4 . . ?
C03U C05K H05M 119.4 . . ?
C025 C05L C04O 120.4(4) . . ?
C025 C05L H05L 119.8 . . ?
C04O C05L H05L 119.8 . . ?
C054 C05M H05P 119.8 . . ?
C06L C05M C054 120.5(4) . . ?
C06L C05M H05P 119.8 . . ?
C03Q C05N H05N 119.3 . . ?
C06K C05N C03Q 121.3(4) . . ?
C06K C05N H05N 119.3 . . ?
C02S C05O H05O 119.5 . . ?
C02S C05O C06F 121.0(4) . . ?
C06F C05O H05O 119.5 . . ?
C02N C05P C03R 121.3(3) . . ?
C02N C05P H05R 119.3 . . ?
C03R C05P H05R 119.3 . . ?
C026 C05Q H05Q 120.1 . . ?
C03L C05Q C026 119.8(4) . . ?
C03L C05Q H05Q 120.1 . . ?
C05A C05S H05S 119.7 . . ?
C05T C05S C05A 120.6(4) . . ?
C05T C05S H05S 119.7 . . ?
C04O C05T C071 119.6(4) . . ?
C05S C05T C04O 119.1(3) . . ?
C05S C05T C071 121.3(4) . . ?
C04L C05U H05U 119.8 . . ?
C06M C05U C04L 120.3(4) . . ?
C06M C05U H05U 119.8 . . ?
C05I C05V H05V 119.5 . . ?
C06U C05V C05I 121.0(4) . . ?
C06U C05V H05V 119.5 . . ?
C04T C05W H05W 119.5 . . ?
C06R C05W C04T 121.0(4) . . ?
C06R C05W H05W 119.5 . . ?
C03X C05X H05X 119.6 . . ?
C06B C05X C03X 120.7(3) . . ?
C06B C05X H05X 119.6 . . ?
C02O C05Y H05Y 119.4 . . ?
C04X C05Y C02O 121.1(3) . . ?
C04X C05Y H05Y 119.4 . . ?
O00J C060 N01D 120.1(4) . . ?
O00J C060 C06E 123.3(4) . . ?
N01D C060 C06E 116.5(3) . . ?
C031 C061 C03G 121.6(3) . . ?
C043 C061 C031 116.8(3) . . ?
C043 C061 C03G 121.6(3) . . ?
C052 C062 C055 120.8(3) . . ?
C052 C062 H062 119.6 . . ?
C055 C062 H062 119.6 . . ?
O00L C063 N01I 120.0(4) . . ?
O00L C063 C064 123.0(3) . . ?
N01I C063 C064 117.0(3) . . ?
C02X C064 C063 112.9(3) . . ?
C02X C064 H06Q 109.0 . . ?
C02X C064 H06S 109.0 . . ?
C063 C064 H06Q 109.0 . . ?
C063 C064 H06S 109.0 . . ?
H06Q C064 H06S 107.8 . . ?
N01M C065 C04U 120.5(4) . . ?
N01M C065 H065 119.8 . . ?
C04U C065 H065 119.8 . . ?
C06A C067 H067 120.1 . . ?
C06A C067 C06G 119.9(4) . . ?
C06G C067 H067 120.1 . . ?
N01N C068 C04L 109.4(3) . . ?
N01N C068 H06U 109.8 . . ?
N01N C068 H06V 109.8 . . ?
C04L C068 H06U 109.8 . . ?
C04L C068 H06V 109.8 . . ?
H06U C068 H06V 108.2 . . ?
C054 C069 H069 119.3 . . ?
C06C C069 C054 121.5(4) . . ?
C06C C069 H069 119.3 . . ?
C04W C06A H06G 119.3 . . ?
C067 C06A C04W 121.4(3) . . ?
C067 C06A H06G 119.3 . . ?
C02W C06B H06I 119.3 . . ?
C05X C06B C02W 121.3(3) . . ?
C05X C06B H06I 119.3 . . ?
N01Q C06C C069 120.8(4) . . ?
N01Q C06C H06W 119.6 . . ?
C069 C06C H06W 119.6 . . ?
N01A C06D C043 121.1(4) . . ?
N01A C06D H06J 119.5 . . ?
C043 C06D H06J 119.5 . . ?
C04N C06E H06E 109.1 . . ?
C04N C06E H06F 109.1 . . ?
C060 C06E C04N 112.3(3) . . ?
C060 C06E H06E 109.1 . . ?
C060 C06E H06F 109.1 . . ?
H06E C06E H06F 107.9 . . ?
C04V C06F H06L 120.3 . . ?
C05O C06F C04V 119.4(4) . . ?
C05O C06F H06L 120.3 . . ?
C04Z C06G C04A 118.8(3) . . ?
C04Z C06G C067 119.2(4) . . ?
C067 C06G C04A 121.9(4) . . ?
C047 C06H H06H 119.6 . . ?
C06T C06H C047 120.8(4) . . ?
C06T C06H H06H 119.6 . . ?
C02Z C06I H06X 119.6 . . ?
C046 C06I C02Z 120.8(4) . . ?
C046 C06I H06X 119.6 . . ?
N01R C06J H06M 119.4 . . ?
N01R C06J C06O 121.2(4) . . ?
C06O C06J H06M 119.4 . . ?
N01M C06K C05N 120.5(4) . . ?
N01M C06K H06K 119.7 . . ?
C05N C06K H06K 119.7 . . ?
N01Q C06L C05M 121.0(4) . . ?
N01Q C06L H06Y 119.5 . . ?
C05M C06L H06Y 119.5 . . ?
C02Z C06M H06Z 119.9 . . ?
C05U C06M C02Z 120.2(4) . . ?
C05U C06M H06Z 119.9 . . ?
C04T C06O H06O 119.4 . . ?
C06J C06O C04T 121.2(4) . . ?
C06J C06O H06O 119.4 . . ?
N01A C06P C04V 109.4(3) . . ?
N01A C06P H06N 109.8 . . ?
N01A C06P H06P 109.8 . . ?
C04V C06P H06N 109.8 . . ?
C04V C06P H06P 109.8 . . ?
H06N C06P H06P 108.2 . . ?
N01R C06R C05W 120.9(4) . . ?
N01R C06R H06R 119.6 . . ?
C05W C06R H06R 119.6 . . ?
N01O C06T C06H 120.8(4) . . ?
N01O C06T H06T 119.6 . . ?
C06H C06T H06T 119.6 . . ?
C03U C06U H06 119.7 . . ?
C05V C06U C03U 120.6(4) . . ?
C05V C06U H06 119.7 . . ?
N01L C06X C06Y 118.5(3) . . ?
O01S C06X N01L 118.4(4) . . ?
O01S C06X C06Y 123.1(4) . . ?
C03M C06Y H06A 109.3 . . ?
C03M C06Y H06B 109.3 . . ?
C06X C06Y C03M 111.4(3) . . ?
C06X C06Y H06A 109.3 . . ?
C06X C06Y H06B 109.3 . . ?
H06A C06Y H06B 108.0 . . ?
N01O C06Z C03K 110.1(3) . . ?
N01O C06Z H06C 109.6 . . ?
N01O C06Z H06D 109.6 . . ?
C03K C06Z H06C 109.6 . . ?
C03K C06Z H06D 109.6 . . ?
H06C C06Z H06D 108.2 . . ?
N01M C071 C05T 110.3(3) . . ?
N01M C071 H07A 109.6 . . ?
N01M C071 H07B 109.6 . . ?
C05T C071 H07A 109.6 . . ?
C05T C071 H07B 109.6 . . ?
H07A C071 H07B 108.1 . . ?
C03X C073 H07C 109.6 . . ?
C03X C073 H07D 109.6 . . ?
H07C C073 H07D 108.1 . . ?
C079 C073 C03X 110.5(3) . . ?
C079 C073 H07C 109.6 . . ?
C079 C073 H07D 109.6 . . ?
N01R C074 C02S 111.4(3) . . ?
N01R C074 H07E 109.3 . . ?
N01R C074 H07F 109.4 . . ?
C02S C074 H07E 109.3 . . ?
C02S C074 H07F 109.4 . . ?
H07E C074 H07F 108.0 . . ?
N01Q C078 C02Z 111.2(3) . . ?
N01Q C078 H07G 109.4 . . ?
N01Q C078 H07H 109.4 . . ?
C02Z C078 H07G 109.4 . . ?
C02Z C078 H07H 109.4 . . ?
H07G C078 H07H 108.0 . . ?
N01V C079 C073 118.8(4) . . ?
O01X C079 N01V 118.5(4) . . ?
O01X C079 C073 122.8(4) . . ?
N06V C07A C07N 179.8(6) . . ?
N072 C07C C07E 179.5(6) . . ?
N05Z C07D C07V 178.9(6) . . ?
C07C C07E H07R 109.5 . . ?
C07C C07E H07S 109.5 . . ?
C07C C07E H07T 109.5 . . ?
H07R C07E H07S 109.5 . . ?
H07R C07E H07T 109.5 . . ?
H07S C07E H07T 109.5 . . ?
N05B C07F C07X 178.3(6) . . ?
N07H C07J C07Y 178.5(7) . . ?
N07G C07M C081 179.2(7) . . ?
C07A C07N H07O 109.5 . . ?
C07A C07N H07P 109.5 . . ?
C07A C07N H07Q 109.5 . . ?
H07O C07N H07P 109.5 . . ?
H07O C07N H07Q 109.5 . . ?
H07P C07N H07Q 109.5 . . ?
N07B C07O C080 178.9(8) . . ?
N076 C07Q C083 179.2(7) . . ?
N06S C07R C086 178.1(7) . . ?
N07S C07U C082 175.9(8) . . ?
C07D C07V H07L 109.5 . . ?
C07D C07V H07M 109.5 . . ?
C07D C07V H07N 109.5 . . ?
H07L C07V H07M 109.5 . . ?
H07L C07V H07N 109.5 . . ?
H07M C07V H07N 109.5 . . ?
C07F C07X H07I 109.5 . . ?
C07F C07X H07J 109.5 . . ?
C07F C07X H07K 109.5 . . ?
H07I C07X H07J 109.5 . . ?
H07I C07X H07K 109.5 . . ?
H07J C07X H07K 109.5 . . ?
C07J C07Y H07U 109.5 . . ?
C07J C07Y H07V 109.5 . . ?
C07J C07Y H07W 109.5 . . ?
H07U C07Y H07V 109.5 . . ?
H07U C07Y H07W 109.5 . . ?
H07V C07Y H07W 109.5 . . ?
N07W C07Z C088 179.1(8) . . ?
C07O C080 H08G 109.5 . . ?
C07O C080 H08H 109.5 . . ?
C07O C080 H08I 109.5 . . ?
H08G C080 H08H 109.5 . . ?
H08G C080 H08I 109.5 . . ?
H08H C080 H08I 109.5 . . ?
C07M C081 H08J 109.5 . . ?
C07M C081 H08K 109.5 . . ?
C07M C081 H08L 109.5 . . ?
H08J C081 H08K 109.5 . . ?
H08J C081 H08L 109.5 . . ?
H08K C081 H08L 109.5 . . ?
C07U C082 H08M 109.5 . . ?
C07U C082 H08N 109.5 . . ?
C07U C082 H08O 109.5 . . ?
H08M C082 H08N 109.5 . . ?
H08M C082 H08O 109.5 . . ?
H08N C082 H08O 109.5 . . ?
C07Q C083 H08D 109.5 . . ?
C07Q C083 H08E 109.5 . . ?
C07Q C083 H08F 109.5 . . ?
H08D C083 H08E 109.5 . . ?
H08D C083 H08F 109.5 . . ?
H08E C083 H08F 109.5 . . ?
N085 C084 C087 170.7(10) . . ?
C07R C086 H08A 109.5 . . ?
C07R C086 H08B 109.5 . . ?
C07R C086 H08C 109.5 . . ?
H08A C086 H08B 109.5 . . ?
H08A C086 H08C 109.5 . . ?
H08B C086 H08C 109.5 . . ?
C084 C087 H08S 109.5 . . ?
C084 C087 H08T 109.5 . . ?
C084 C087 H08U 109.5 . . ?
H08S C087 H08T 109.5 . . ?
H08S C087 H08U 109.5 . . ?
H08T C087 H08U 109.5 . . ?
C07Z C088 H08P 109.5 . . ?
C07Z C088 H08Q 109.5 . . ?
C07Z C088 H08R 109.5 . . ?
H08P C088 H08Q 109.5 . . ?
H08P C088 H08R 109.5 . . ?
H08Q C088 H08R 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
